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-71f52ee4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-71f52ee4/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-71f52ee4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-71f52ee4/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-71f52ee4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-71f52ee4/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-71f52ee4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-71f52ee4/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-71f52ee4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-71f52ee4/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-71f52ee4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-71f52ee4/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-71f52ee4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-71f52ee4/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-71f52ee4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-71f52ee4/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-71f52ee4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-71f52ee4/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-71f52ee4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/rna-71f52ee4/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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -161.388738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.388738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.388738 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.711 local terms energy: -92.162770 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -251.296501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.296501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.296501 (E_RNA) where: Base-Base interactions energy: -156.485 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.302 local terms energy: -94.509039 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -252.005401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.005401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.005401 (E_RNA) where: Base-Base interactions energy: -150.440 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.664 local terms energy: -100.901722 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -17.053 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: 4 Temperature: 1.050000 Total energy: -167.108424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.108424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.108424 (E_RNA) where: Base-Base interactions energy: -76.706 where: short stacking energy: -38.662 Base-Backbone interact. energy: -0.300 local terms energy: -90.102645 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -8.305 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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -278.043807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.043807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.043807 (E_RNA) where: Base-Base interactions energy: -176.401 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.372 local terms energy: -101.271381 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -224.645073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.645073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.645073 (E_RNA) where: Base-Base interactions energy: -143.711 where: short stacking energy: -68.070 Base-Backbone interact. energy: -0.030 local terms energy: -80.904121 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -230.646610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.646610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.646610 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.167 local terms energy: -99.281364 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -340.398106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.398106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.398106 (E_RNA) where: Base-Base interactions energy: -233.550 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.885 local terms energy: -105.962781 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -161.427895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.427895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.427895 (E_RNA) where: Base-Base interactions energy: -82.318 where: short stacking energy: -56.842 Base-Backbone interact. energy: -0.182 local terms energy: -78.927725 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -258.847561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.847561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.847561 (E_RNA) where: Base-Base interactions energy: -164.068 where: short stacking energy: -74.591 Base-Backbone interact. energy: 0.339 local terms energy: -95.118455 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -143.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.180157 (E_RNA) where: Base-Base interactions energy: -74.305 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.454 local terms energy: -68.420634 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -262.645116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.645116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.645116 (E_RNA) where: Base-Base interactions energy: -151.698 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.628 local terms energy: -110.318919 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -26.750 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: 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -350.903384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.903384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.903384 (E_RNA) where: Base-Base interactions energy: -232.341 where: short stacking energy: -97.133 Base-Backbone interact. energy: -0.126 local terms energy: -118.436309 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -288.533187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.533187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.533187 (E_RNA) where: Base-Base interactions energy: -189.170 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.649 local terms energy: -98.713940 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -164.749374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.749374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.749374 (E_RNA) where: Base-Base interactions energy: -78.442 where: short stacking energy: -44.747 Base-Backbone interact. energy: -0.253 local terms energy: -86.054786 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.026850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.026850 (E_RNA) where: Base-Base interactions energy: -57.873 where: short stacking energy: -49.905 Base-Backbone interact. energy: -1.777 local terms energy: -70.376383 where: bonds (distance) C4'-P energy: -4.577 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -15.175 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: 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: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -257.763614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.763614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.763614 (E_RNA) where: Base-Base interactions energy: -150.448 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.144 local terms energy: -107.172088 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -25.623 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -339.059741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.059741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.059741 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -90.542 Base-Backbone interact. energy: -0.006 local terms energy: -119.580983 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -350.063618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.063618 (E_RNA) where: Base-Base interactions energy: -237.382 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.013 local terms energy: -112.668498 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -187.909524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.909524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.909524 (E_RNA) where: Base-Base interactions energy: -100.439 where: short stacking energy: -54.643 Base-Backbone interact. energy: -1.016 local terms energy: -86.454250 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -9.200 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: 8 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.836277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.836277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.836277 (E_RNA) where: Base-Base interactions energy: -86.655 where: short stacking energy: -51.138 Base-Backbone interact. energy: 1.081 local terms energy: -76.262156 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -114.120156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.120156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.120156 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -38.810 Base-Backbone interact. energy: 0.556 local terms energy: -70.148500 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -14.545 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: 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: -334.746939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.746939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.746939 (E_RNA) where: Base-Base interactions energy: -219.783 where: short stacking energy: -87.811 Base-Backbone interact. energy: 0.338 local terms energy: -115.302044 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -28.066 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -246.070731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.070731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.070731 (E_RNA) where: Base-Base interactions energy: -148.115 where: short stacking energy: -81.080 Base-Backbone interact. energy: -0.351 local terms energy: -97.604772 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -20.102 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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -366.825861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.825861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.825861 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -104.811 Base-Backbone interact. energy: 0.742 local terms energy: -116.650665 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 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: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -198.385532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.385532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.385532 (E_RNA) where: Base-Base interactions energy: -114.713 where: short stacking energy: -68.751 Base-Backbone interact. energy: -0.311 local terms energy: -83.361740 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -13.427 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: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -189.977004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.977004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.977004 (E_RNA) where: Base-Base interactions energy: -110.528 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.174 local terms energy: -79.275354 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -173.446795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.446795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.446795 (E_RNA) where: Base-Base interactions energy: -94.257 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.352 local terms energy: -78.837420 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -13.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -130.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.456234 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.088 local terms energy: -74.065368 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -120.757387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.757387 (E_RNA) where: Base-Base interactions energy: -45.876 where: short stacking energy: -33.263 Base-Backbone interact. energy: 2.973 local terms energy: -77.854448 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -117.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.249473 (E_RNA) where: Base-Base interactions energy: -53.428 where: short stacking energy: -35.482 Base-Backbone interact. energy: 2.126 local terms energy: -65.947945 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -358.667260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.667260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.667260 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -105.483 Base-Backbone interact. energy: -0.042 local terms energy: -127.261224 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -16.633 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: 9 Temperature: 0.950000 Total energy: -375.130726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.130726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.130726 (E_RNA) where: Base-Base interactions energy: -257.024 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.019 local terms energy: -118.087851 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.664 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: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -255.112635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.112635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.112635 (E_RNA) where: Base-Base interactions energy: -154.975 where: short stacking energy: -66.503 Base-Backbone interact. energy: -0.380 local terms energy: -99.757041 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -232.799681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.799681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.799681 (E_RNA) where: Base-Base interactions energy: -143.397 where: short stacking energy: -74.908 Base-Backbone interact. energy: -0.124 local terms energy: -89.278721 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -179.832143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.832143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.832143 (E_RNA) where: Base-Base interactions energy: -101.173 where: short stacking energy: -55.584 Base-Backbone interact. energy: -0.282 local terms energy: -78.377268 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 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: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -125.098384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.098384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.098384 (E_RNA) where: Base-Base interactions energy: -43.107 where: short stacking energy: -32.457 Base-Backbone interact. energy: -0.326 local terms energy: -81.665969 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -106.224207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.224207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.224207 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -39.130 Base-Backbone interact. energy: -0.167 local terms energy: -66.587248 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -106.589116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.589116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.589116 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -39.614 Base-Backbone interact. energy: -0.544 local terms energy: -61.077062 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -383.368834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.368834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.368834 (E_RNA) where: Base-Base interactions energy: -259.196 where: short stacking energy: -115.081 Base-Backbone interact. energy: -0.030 local terms energy: -124.142867 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -352.761506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.761506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.761506 (E_RNA) where: Base-Base interactions energy: -226.224 where: short stacking energy: -105.709 Base-Backbone interact. energy: -1.231 local terms energy: -125.306072 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -36.836 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: 10 Temperature: 1.000000 Total energy: -263.079122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.079122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.079122 (E_RNA) where: Base-Base interactions energy: -164.523 where: short stacking energy: -73.000 Base-Backbone interact. energy: -0.944 local terms energy: -97.612338 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -15.725 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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -222.800738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.800738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.800738 (E_RNA) where: Base-Base interactions energy: -135.616 where: short stacking energy: -67.726 Base-Backbone interact. energy: 0.300 local terms energy: -87.484649 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -227.689154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689154 (E_RNA) where: Base-Base interactions energy: -148.801 where: short stacking energy: -62.942 Base-Backbone interact. energy: 0.332 local terms energy: -79.220287 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -190.339057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.339057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.339057 (E_RNA) where: Base-Base interactions energy: -104.408 where: short stacking energy: -57.986 Base-Backbone interact. energy: -0.083 local terms energy: -85.848131 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -186.159668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.159668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.159668 (E_RNA) where: Base-Base interactions energy: -94.406 where: short stacking energy: -54.519 Base-Backbone interact. energy: -0.049 local terms energy: -91.704688 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -107.824409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.824409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.824409 (E_RNA) where: Base-Base interactions energy: -43.005 where: short stacking energy: -39.494 Base-Backbone interact. energy: -0.258 local terms energy: -64.561201 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -116.774849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.774849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.774849 (E_RNA) where: Base-Base interactions energy: -49.303 where: short stacking energy: -47.205 Base-Backbone interact. energy: 2.428 local terms energy: -69.899938 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -4.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -123.622361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.622361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.622361 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -39.289 Base-Backbone interact. energy: -0.108 local terms energy: -70.565914 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -399.315063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.315063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.315063 (E_RNA) where: Base-Base interactions energy: -278.178 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.149 local terms energy: -120.987581 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -20.683 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: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -339.624328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.624328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.624328 (E_RNA) where: Base-Base interactions energy: -222.144 where: short stacking energy: -93.752 Base-Backbone interact. energy: -0.262 local terms energy: -117.218221 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -30.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -269.519447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.519447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.519447 (E_RNA) where: Base-Base interactions energy: -163.251 where: short stacking energy: -98.573 Base-Backbone interact. energy: 0.237 local terms energy: -106.505361 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -24.830 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -242.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.775604 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.061 local terms energy: -95.307151 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -199.250568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.250568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.250568 (E_RNA) where: Base-Base interactions energy: -99.897 where: short stacking energy: -69.499 Base-Backbone interact. energy: -0.706 local terms energy: -98.648011 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -17.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -191.829924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.829924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.829924 (E_RNA) where: Base-Base interactions energy: -112.461 where: short stacking energy: -54.318 Base-Backbone interact. energy: 0.861 local terms energy: -80.229577 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -153.890821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.890821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.890821 (E_RNA) where: Base-Base interactions energy: -76.077 where: short stacking energy: -39.260 Base-Backbone interact. energy: -0.674 local terms energy: -77.139264 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -8.891 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: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -142.447190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.447190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.447190 (E_RNA) where: Base-Base interactions energy: -56.140 where: short stacking energy: -52.680 Base-Backbone interact. energy: -0.644 local terms energy: -85.662900 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -113.544367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.544367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.544367 (E_RNA) where: Base-Base interactions energy: -49.584 where: short stacking energy: -39.223 Base-Backbone interact. energy: 0.436 local terms energy: -64.396825 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -2.306 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: 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: -393.232402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.232402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.232402 (E_RNA) where: Base-Base interactions energy: -270.365 where: short stacking energy: -119.483 Base-Backbone interact. energy: -0.127 local terms energy: -122.739789 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -339.877243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.877243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.877243 (E_RNA) where: Base-Base interactions energy: -219.370 where: short stacking energy: -100.334 Base-Backbone interact. energy: -0.432 local terms energy: -120.075976 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -263.800318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.800318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.800318 (E_RNA) where: Base-Base interactions energy: -167.500 where: short stacking energy: -84.696 Base-Backbone interact. energy: -0.086 local terms energy: -96.214254 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -19.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -232.225068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.225068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.225068 (E_RNA) where: Base-Base interactions energy: -137.054 where: short stacking energy: -85.947 Base-Backbone interact. energy: 1.826 local terms energy: -96.997350 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -212.158398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.158398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.158398 (E_RNA) where: Base-Base interactions energy: -125.289 where: short stacking energy: -75.787 Base-Backbone interact. energy: -0.320 local terms energy: -86.548950 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -16.053 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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -198.066896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.066896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.066896 (E_RNA) where: Base-Base interactions energy: -103.332 where: short stacking energy: -53.817 Base-Backbone interact. energy: -0.126 local terms energy: -94.608116 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -130.748321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.748321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.748321 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.265 local terms energy: -69.342211 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.429 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: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -140.844273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.844273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.844273 (E_RNA) where: Base-Base interactions energy: -74.672 where: short stacking energy: -39.129 Base-Backbone interact. energy: -1.166 local terms energy: -65.005492 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: 1.105 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: 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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -112.808772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.808772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.808772 (E_RNA) where: Base-Base interactions energy: -53.311 where: short stacking energy: -35.852 Base-Backbone interact. energy: 0.768 local terms energy: -60.266051 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: 5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -396.341475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.341475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.341475 (E_RNA) where: Base-Base interactions energy: -272.781 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.002 local terms energy: -123.557595 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -348.216650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.216650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.216650 (E_RNA) where: Base-Base interactions energy: -230.640 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.711 local terms energy: -116.865896 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -229.643154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.643154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.643154 (E_RNA) where: Base-Base interactions energy: -120.100 where: short stacking energy: -81.857 Base-Backbone interact. energy: -0.069 local terms energy: -109.474415 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -207.275644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.275644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.275644 (E_RNA) where: Base-Base interactions energy: -113.423 where: short stacking energy: -60.792 Base-Backbone interact. energy: 0.015 local terms energy: -93.868169 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -11.490 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -206.653506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.653506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.653506 (E_RNA) where: Base-Base interactions energy: -124.874 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.401 local terms energy: -81.379021 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -11.884 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -174.787342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.787342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.787342 (E_RNA) where: Base-Base interactions energy: -97.968 where: short stacking energy: -63.154 Base-Backbone interact. energy: 1.099 local terms energy: -77.917524 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -126.867256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.867256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.867256 (E_RNA) where: Base-Base interactions energy: -44.671 where: short stacking energy: -44.671 Base-Backbone interact. energy: -0.377 local terms energy: -81.819286 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 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: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -115.838593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.838593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.838593 (E_RNA) where: Base-Base interactions energy: -35.992 where: short stacking energy: -33.833 Base-Backbone interact. energy: -0.111 local terms energy: -79.735530 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: 1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -114.668444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.668444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.668444 (E_RNA) where: Base-Base interactions energy: -30.525 where: short stacking energy: -35.403 Base-Backbone interact. energy: 1.454 local terms energy: -85.598182 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -398.420918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.420918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.420918 (E_RNA) where: Base-Base interactions energy: -273.840 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.787 local terms energy: -123.793458 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -345.088119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.088119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.088119 (E_RNA) where: Base-Base interactions energy: -221.316 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.004 local terms energy: -123.768508 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -221.456337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.456337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.456337 (E_RNA) where: Base-Base interactions energy: -128.133 where: short stacking energy: -75.117 Base-Backbone interact. energy: -0.289 local terms energy: -93.034357 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -237.105934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.105934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.105934 (E_RNA) where: Base-Base interactions energy: -145.607 where: short stacking energy: -71.380 Base-Backbone interact. energy: -0.519 local terms energy: -90.979844 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -226.870195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.870195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.870195 (E_RNA) where: Base-Base interactions energy: -134.480 where: short stacking energy: -64.119 Base-Backbone interact. energy: -0.410 local terms energy: -91.981088 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -171.422634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.422634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.422634 (E_RNA) where: Base-Base interactions energy: -88.095 where: short stacking energy: -47.046 Base-Backbone interact. energy: -0.119 local terms energy: -83.208912 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -7.559 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: 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: -118.023132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.023132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.023132 (E_RNA) where: Base-Base interactions energy: -40.651 where: short stacking energy: -39.330 Base-Backbone interact. energy: -0.069 local terms energy: -77.302966 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: 2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -109.643982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.643982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.643982 (E_RNA) where: Base-Base interactions energy: -40.015 where: short stacking energy: -35.701 Base-Backbone interact. energy: 0.014 local terms energy: -69.643469 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -114.363550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.363550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.363550 (E_RNA) where: Base-Base interactions energy: -44.227 where: short stacking energy: -31.938 Base-Backbone interact. energy: -1.578 local terms energy: -68.558537 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -390.026293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.026293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.026293 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -120.604 Base-Backbone interact. energy: 0.277 local terms energy: -128.204927 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.399 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: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -350.829272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.829272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.829272 (E_RNA) where: Base-Base interactions energy: -235.462 where: short stacking energy: -95.140 Base-Backbone interact. energy: -0.087 local terms energy: -115.280488 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -232.876369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.876369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.876369 (E_RNA) where: Base-Base interactions energy: -129.299 where: short stacking energy: -79.231 Base-Backbone interact. energy: -1.391 local terms energy: -102.185917 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -242.638072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.638072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.638072 (E_RNA) where: Base-Base interactions energy: -143.786 where: short stacking energy: -85.308 Base-Backbone interact. energy: -0.115 local terms energy: -98.737476 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -209.565004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.565004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.565004 (E_RNA) where: Base-Base interactions energy: -117.002 where: short stacking energy: -68.724 Base-Backbone interact. energy: -0.563 local terms energy: -92.000615 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -10.776 tors. eta vs tors. theta energy: -18.020 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: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -187.870494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.870494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.870494 (E_RNA) where: Base-Base interactions energy: -107.883 where: short stacking energy: -56.836 Base-Backbone interact. energy: -0.444 local terms energy: -79.543429 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -9.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -124.608920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.608920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.608920 (E_RNA) where: Base-Base interactions energy: -47.035 where: short stacking energy: -43.404 Base-Backbone interact. energy: 0.719 local terms energy: -78.293060 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -5.071 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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -111.941368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.941368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.941368 (E_RNA) where: Base-Base interactions energy: -34.098 where: short stacking energy: -34.098 Base-Backbone interact. energy: 0.135 local terms energy: -77.978767 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -118.296645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.296645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.296645 (E_RNA) where: Base-Base interactions energy: -48.823 where: short stacking energy: -36.193 Base-Backbone interact. energy: -0.132 local terms energy: -69.340873 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: 1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -357.032927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.032927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.032927 (E_RNA) where: Base-Base interactions energy: -238.230 where: short stacking energy: -91.691 Base-Backbone interact. energy: -0.015 local terms energy: -118.787399 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -385.271238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.271238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.271238 (E_RNA) where: Base-Base interactions energy: -268.065 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.043 local terms energy: -117.163511 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -232.915743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.915743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.915743 (E_RNA) where: Base-Base interactions energy: -133.928 where: short stacking energy: -74.611 Base-Backbone interact. energy: -0.537 local terms energy: -98.450821 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -20.895 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: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -255.206145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.206145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.206145 (E_RNA) where: Base-Base interactions energy: -144.653 where: short stacking energy: -79.304 Base-Backbone interact. energy: -2.785 local terms energy: -107.768628 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -220.731617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.731617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.731617 (E_RNA) where: Base-Base interactions energy: -124.854 where: short stacking energy: -75.926 Base-Backbone interact. energy: -1.157 local terms energy: -94.720935 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -20.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -200.774844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.774844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.774844 (E_RNA) where: Base-Base interactions energy: -100.171 where: short stacking energy: -64.814 Base-Backbone interact. energy: -1.003 local terms energy: -99.600393 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -136.235959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.235959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.235959 (E_RNA) where: Base-Base interactions energy: -60.376 where: short stacking energy: -52.628 Base-Backbone interact. energy: -0.426 local terms energy: -75.433894 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 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: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -114.041800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.041800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.041800 (E_RNA) where: Base-Base interactions energy: -36.940 where: short stacking energy: -30.353 Base-Backbone interact. energy: 3.485 local terms energy: -80.586598 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -8.118 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -107.496949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.496949 (E_RNA) where: Base-Base interactions energy: -34.178 where: short stacking energy: -31.099 Base-Backbone interact. energy: -0.203 local terms energy: -73.115659 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -6.317 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: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -371.713912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.713912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.713912 (E_RNA) where: Base-Base interactions energy: -255.259 where: short stacking energy: -103.294 Base-Backbone interact. energy: -0.107 local terms energy: -116.347964 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -32.645 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -383.007047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.007047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.007047 (E_RNA) where: Base-Base interactions energy: -260.330 where: short stacking energy: -108.819 Base-Backbone interact. energy: 0.504 local terms energy: -123.181185 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.884 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: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -253.051719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.051719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.051719 (E_RNA) where: Base-Base interactions energy: -149.617 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.083 local terms energy: -103.351398 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -29.814 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: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -269.999735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.999735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.999735 (E_RNA) where: Base-Base interactions energy: -163.855 where: short stacking energy: -82.362 Base-Backbone interact. energy: 0.890 local terms energy: -107.034465 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -207.787140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.787140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.787140 (E_RNA) where: Base-Base interactions energy: -113.222 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.128 local terms energy: -94.437124 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -17.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -146.961892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.961892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.961892 (E_RNA) where: Base-Base interactions energy: -62.101 where: short stacking energy: -42.971 Base-Backbone interact. energy: -0.361 local terms energy: -84.499845 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -10.234 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: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -197.696382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.696382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.696382 (E_RNA) where: Base-Base interactions energy: -105.815 where: short stacking energy: -68.957 Base-Backbone interact. energy: -0.328 local terms energy: -91.553684 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -125.257611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.257611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.257611 (E_RNA) where: Base-Base interactions energy: -48.545 where: short stacking energy: -46.807 Base-Backbone interact. energy: -0.083 local terms energy: -76.629761 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -109.119649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.119649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.119649 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -31.111 Base-Backbone interact. energy: 1.035 local terms energy: -65.186461 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -13.923 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: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -103.824321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.824321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.824321 (E_RNA) where: Base-Base interactions energy: -33.130 where: short stacking energy: -32.990 Base-Backbone interact. energy: -0.012 local terms energy: -70.681711 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -4.931 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: 18 Temperature: 0.900000 Total energy: -395.966758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.966758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.966758 (E_RNA) where: Base-Base interactions energy: -268.295 where: short stacking energy: -124.293 Base-Backbone interact. energy: -0.021 local terms energy: -127.651717 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -362.768072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.768072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.768072 (E_RNA) where: Base-Base interactions energy: -236.993 where: short stacking energy: -101.391 Base-Backbone interact. energy: -0.656 local terms energy: -125.119059 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -16.359 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -268.412589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.412589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.412589 (E_RNA) where: Base-Base interactions energy: -159.504 where: short stacking energy: -90.620 Base-Backbone interact. energy: -0.567 local terms energy: -108.342146 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -24.731 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -236.785031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.785031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.785031 (E_RNA) where: Base-Base interactions energy: -141.859 where: short stacking energy: -75.924 Base-Backbone interact. energy: 1.454 local terms energy: -96.380096 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -14.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -239.396324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.396324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.396324 (E_RNA) where: Base-Base interactions energy: -159.014 where: short stacking energy: -72.185 Base-Backbone interact. energy: 0.324 local terms energy: -80.706909 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -13.067 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: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -166.819012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.819012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.819012 (E_RNA) where: Base-Base interactions energy: -97.367 where: short stacking energy: -58.337 Base-Backbone interact. energy: -0.274 local terms energy: -69.178632 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -13.686 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: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -165.003069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.003069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.003069 (E_RNA) where: Base-Base interactions energy: -83.191 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.088 local terms energy: -81.724068 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -129.132406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.132406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.132406 (E_RNA) where: Base-Base interactions energy: -51.091 where: short stacking energy: -37.176 Base-Backbone interact. energy: -0.257 local terms energy: -77.784828 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -110.863191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.863191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.863191 (E_RNA) where: Base-Base interactions energy: -35.870 where: short stacking energy: -29.491 Base-Backbone interact. energy: -0.307 local terms energy: -74.685620 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -122.593979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.593979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.593979 (E_RNA) where: Base-Base interactions energy: -38.252 where: short stacking energy: -30.460 Base-Backbone interact. energy: -0.320 local terms energy: -84.022181 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -2.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -390.030799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.030799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.030799 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -120.775 Base-Backbone interact. energy: -0.781 local terms energy: -129.206185 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -358.953543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.953543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.953543 (E_RNA) where: Base-Base interactions energy: -234.920 where: short stacking energy: -103.761 Base-Backbone interact. energy: -0.229 local terms energy: -123.805295 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -278.260597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.260597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.260597 (E_RNA) where: Base-Base interactions energy: -163.915 where: short stacking energy: -100.155 Base-Backbone interact. energy: -0.073 local terms energy: -114.272948 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -256.685159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.685159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.685159 (E_RNA) where: Base-Base interactions energy: -158.106 where: short stacking energy: -81.623 Base-Backbone interact. energy: -0.012 local terms energy: -98.566502 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -235.564774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.564774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.564774 (E_RNA) where: Base-Base interactions energy: -142.070 where: short stacking energy: -68.621 Base-Backbone interact. energy: -0.194 local terms energy: -93.300743 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -129.484375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.484375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.484375 (E_RNA) where: Base-Base interactions energy: -50.370 where: short stacking energy: -44.601 Base-Backbone interact. energy: -0.183 local terms energy: -78.931229 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -125.101806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.101806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.101806 (E_RNA) where: Base-Base interactions energy: -50.657 where: short stacking energy: -34.843 Base-Backbone interact. energy: -0.206 local terms energy: -74.237925 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -117.154513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.154513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.154513 (E_RNA) where: Base-Base interactions energy: -49.416 where: short stacking energy: -38.560 Base-Backbone interact. energy: -0.551 local terms energy: -67.186760 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -115.600328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.600328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.600328 (E_RNA) where: Base-Base interactions energy: -38.223 where: short stacking energy: -38.164 Base-Backbone interact. energy: 0.435 local terms energy: -77.812304 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -104.405818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.405818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.405818 (E_RNA) where: Base-Base interactions energy: -35.777 where: short stacking energy: -35.777 Base-Backbone interact. energy: -0.858 local terms energy: -67.770511 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: -3.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -392.993837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.993837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.993837 (E_RNA) where: Base-Base interactions energy: -276.845 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.210 local terms energy: -115.938088 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -358.801882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.801882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.801882 (E_RNA) where: Base-Base interactions energy: -244.059 where: short stacking energy: -96.304 Base-Backbone interact. energy: 0.516 local terms energy: -115.258570 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -16.600 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -301.950943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.950943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.950943 (E_RNA) where: Base-Base interactions energy: -191.121 where: short stacking energy: -94.341 Base-Backbone interact. energy: -0.379 local terms energy: -110.450804 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -269.211826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.211826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.211826 (E_RNA) where: Base-Base interactions energy: -166.322 where: short stacking energy: -83.744 Base-Backbone interact. energy: -0.057 local terms energy: -102.833013 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -17.889 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: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -246.153213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.153213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.153213 (E_RNA) where: Base-Base interactions energy: -152.001 where: short stacking energy: -82.730 Base-Backbone interact. energy: 0.868 local terms energy: -95.019560 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -133.879650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.879650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.879650 (E_RNA) where: Base-Base interactions energy: -57.121 where: short stacking energy: -54.986 Base-Backbone interact. energy: -0.328 local terms energy: -76.430172 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -6.752 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: 20 Temperature: 1.200000 Total energy: -127.435518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.435518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.435518 (E_RNA) where: Base-Base interactions energy: -46.941 where: short stacking energy: -47.041 Base-Backbone interact. energy: -0.412 local terms energy: -80.082679 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -162.117887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.117887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.117887 (E_RNA) where: Base-Base interactions energy: -82.785 where: short stacking energy: -59.596 Base-Backbone interact. energy: -0.166 local terms energy: -79.166587 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -8.549 tors. eta vs tors. theta energy: -11.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -119.294432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.294432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.294432 (E_RNA) where: Base-Base interactions energy: -44.825 where: short stacking energy: -29.989 Base-Backbone interact. energy: 0.604 local terms energy: -75.073779 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -99.081523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.081523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.081523 (E_RNA) where: Base-Base interactions energy: -41.463 where: short stacking energy: -35.738 Base-Backbone interact. energy: 1.357 local terms energy: -58.975514 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -10.220 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: 1.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -392.663337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.663337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.663337 (E_RNA) where: Base-Base interactions energy: -262.204 where: short stacking energy: -114.651 Base-Backbone interact. energy: -1.886 local terms energy: -128.574000 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -343.135294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.135294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.135294 (E_RNA) where: Base-Base interactions energy: -226.985 where: short stacking energy: -92.963 Base-Backbone interact. energy: -0.163 local terms energy: -115.987356 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -31.863 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: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -295.981765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.981765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.981765 (E_RNA) where: Base-Base interactions energy: -192.306 where: short stacking energy: -95.751 Base-Backbone interact. energy: -0.173 local terms energy: -103.503138 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -291.496785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.496785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.496785 (E_RNA) where: Base-Base interactions energy: -175.153 where: short stacking energy: -98.489 Base-Backbone interact. energy: 0.056 local terms energy: -116.400070 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -215.748901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.748901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.748901 (E_RNA) where: Base-Base interactions energy: -126.738 where: short stacking energy: -71.968 Base-Backbone interact. energy: -0.496 local terms energy: -88.514665 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -13.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -141.826635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.826635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.826635 (E_RNA) where: Base-Base interactions energy: -60.957 where: short stacking energy: -53.982 Base-Backbone interact. energy: -0.681 local terms energy: -80.188461 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -132.264621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.264621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.264621 (E_RNA) where: Base-Base interactions energy: -55.952 where: short stacking energy: -42.874 Base-Backbone interact. energy: -0.407 local terms energy: -75.905847 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -122.264977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.264977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.264977 (E_RNA) where: Base-Base interactions energy: -39.692 where: short stacking energy: -32.313 Base-Backbone interact. energy: -0.368 local terms energy: -82.205420 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -141.209418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.209418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.209418 (E_RNA) where: Base-Base interactions energy: -68.037 where: short stacking energy: -35.448 Base-Backbone interact. energy: -0.924 local terms energy: -72.248479 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -11.247 flat angles P-C4'-P energy: -17.121 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: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -107.233649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.233649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.233649 (E_RNA) where: Base-Base interactions energy: -25.804 where: short stacking energy: -24.130 Base-Backbone interact. energy: -0.171 local terms energy: -81.258180 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -13.795 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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -390.970230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.970230 (E_RNA) where: Base-Base interactions energy: -260.377 where: short stacking energy: -112.584 Base-Backbone interact. energy: -0.005 local terms energy: -130.587494 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -18.049 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -349.654673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.654673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.654673 (E_RNA) where: Base-Base interactions energy: -236.360 where: short stacking energy: -91.501 Base-Backbone interact. energy: 0.652 local terms energy: -113.947367 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -273.827410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.827410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.827410 (E_RNA) where: Base-Base interactions energy: -177.894 where: short stacking energy: -78.317 Base-Backbone interact. energy: 0.149 local terms energy: -96.083137 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -14.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -302.617547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.617547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.617547 (E_RNA) where: Base-Base interactions energy: -200.336 where: short stacking energy: -89.372 Base-Backbone interact. energy: 1.807 local terms energy: -104.088280 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -257.192780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.192780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.192780 (E_RNA) where: Base-Base interactions energy: -155.344 where: short stacking energy: -78.782 Base-Backbone interact. energy: -0.053 local terms energy: -101.795312 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -23.344 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -23.245 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: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -141.702222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.702222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.702222 (E_RNA) where: Base-Base interactions energy: -61.506 where: short stacking energy: -57.548 Base-Backbone interact. energy: -0.395 local terms energy: -79.801153 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -123.088827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.088827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.088827 (E_RNA) where: Base-Base interactions energy: -43.097 where: short stacking energy: -41.154 Base-Backbone interact. energy: -0.947 local terms energy: -79.044899 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -116.458441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.458441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.458441 (E_RNA) where: Base-Base interactions energy: -55.343 where: short stacking energy: -50.789 Base-Backbone interact. energy: 0.044 local terms energy: -61.159938 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -3.079 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: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -116.217452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.217452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.217452 (E_RNA) where: Base-Base interactions energy: -47.926 where: short stacking energy: -32.203 Base-Backbone interact. energy: -0.757 local terms energy: -67.534419 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -12.826 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: 22 Temperature: 1.350000 Total energy: -111.544167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.544167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.544167 (E_RNA) where: Base-Base interactions energy: -44.217 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.265 local terms energy: -67.062234 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: 2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -387.260200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.260200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.260200 (E_RNA) where: Base-Base interactions energy: -262.964 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.164 local terms energy: -124.131771 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -343.440680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.440680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.440680 (E_RNA) where: Base-Base interactions energy: -226.079 where: short stacking energy: -91.604 Base-Backbone interact. energy: -1.554 local terms energy: -115.807705 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -15.841 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -269.462280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.462280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.462280 (E_RNA) where: Base-Base interactions energy: -167.694 where: short stacking energy: -80.153 Base-Backbone interact. energy: 0.775 local terms energy: -102.543400 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -261.950224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.950224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.950224 (E_RNA) where: Base-Base interactions energy: -156.612 where: short stacking energy: -85.979 Base-Backbone interact. energy: 0.322 local terms energy: -105.660121 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -286.142927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.142927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.142927 (E_RNA) where: Base-Base interactions energy: -182.699 where: short stacking energy: -99.748 Base-Backbone interact. energy: 1.193 local terms energy: -104.636475 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -23.622 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: 23 Temperature: 1.150000 Total energy: -126.680265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.680265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.680265 (E_RNA) where: Base-Base interactions energy: -51.315 where: short stacking energy: -51.281 Base-Backbone interact. energy: -0.235 local terms energy: -75.130267 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -13.949 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: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -140.950812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.950812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.950812 (E_RNA) where: Base-Base interactions energy: -62.352 where: short stacking energy: -50.382 Base-Backbone interact. energy: -0.567 local terms energy: -78.031955 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -13.264 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: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -130.323875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.323875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.323875 (E_RNA) where: Base-Base interactions energy: -46.087 where: short stacking energy: -41.605 Base-Backbone interact. energy: -0.176 local terms energy: -84.060342 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -5.303 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: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -153.718191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.718191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.718191 (E_RNA) where: Base-Base interactions energy: -78.348 where: short stacking energy: -44.136 Base-Backbone interact. energy: 0.404 local terms energy: -75.774214 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -110.566532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.566532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.566532 (E_RNA) where: Base-Base interactions energy: -31.945 where: short stacking energy: -28.886 Base-Backbone interact. energy: -0.194 local terms energy: -78.427539 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: 4.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -390.804685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.804685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.804685 (E_RNA) where: Base-Base interactions energy: -267.453 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.398 local terms energy: -122.953185 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -15.446 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: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -350.190628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.190628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.190628 (E_RNA) where: Base-Base interactions energy: -238.101 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.022 local terms energy: -112.068317 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -276.200239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.200239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.200239 (E_RNA) where: Base-Base interactions energy: -166.811 where: short stacking energy: -86.101 Base-Backbone interact. energy: 1.120 local terms energy: -110.508739 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -245.466120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.466120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.466120 (E_RNA) where: Base-Base interactions energy: -142.390 where: short stacking energy: -76.472 Base-Backbone interact. energy: 1.174 local terms energy: -104.249765 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -25.138 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: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -283.674042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.674042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.674042 (E_RNA) where: Base-Base interactions energy: -175.376 where: short stacking energy: -81.118 Base-Backbone interact. energy: 0.499 local terms energy: -108.796417 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -18.269 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: 24 Temperature: 1.150000 Total energy: -141.831704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.831704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.831704 (E_RNA) where: Base-Base interactions energy: -53.155 where: short stacking energy: -43.950 Base-Backbone interact. energy: -0.021 local terms energy: -88.655401 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -12.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -130.366440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.366440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.366440 (E_RNA) where: Base-Base interactions energy: -56.616 where: short stacking energy: -39.647 Base-Backbone interact. energy: -0.938 local terms energy: -72.812162 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -9.216 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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -117.739080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.739080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.739080 (E_RNA) where: Base-Base interactions energy: -49.289 where: short stacking energy: -48.375 Base-Backbone interact. energy: -0.734 local terms energy: -67.715446 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -108.804391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.804391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.804391 (E_RNA) where: Base-Base interactions energy: -52.253 where: short stacking energy: -51.711 Base-Backbone interact. energy: -0.091 local terms energy: -56.460491 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -1.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -106.044077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.044077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.044077 (E_RNA) where: Base-Base interactions energy: -49.663 where: short stacking energy: -33.236 Base-Backbone interact. energy: 0.256 local terms energy: -56.637798 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: 5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -398.563078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.563078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.563078 (E_RNA) where: Base-Base interactions energy: -270.574 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.262 local terms energy: -127.726581 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -346.881434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.881434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.881434 (E_RNA) where: Base-Base interactions energy: -239.508 where: short stacking energy: -102.038 Base-Backbone interact. energy: -0.195 local terms energy: -107.178119 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -290.433603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.433603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.433603 (E_RNA) where: Base-Base interactions energy: -187.816 where: short stacking energy: -93.506 Base-Backbone interact. energy: -0.003 local terms energy: -102.613899 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -301.493629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.493629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.493629 (E_RNA) where: Base-Base interactions energy: -191.997 where: short stacking energy: -90.233 Base-Backbone interact. energy: -1.450 local terms energy: -108.046446 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -22.395 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -223.573797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.573797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.573797 (E_RNA) where: Base-Base interactions energy: -129.962 where: short stacking energy: -82.743 Base-Backbone interact. energy: 1.307 local terms energy: -94.918121 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -19.374 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: 25 Temperature: 1.150000 Total energy: -141.826825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.826825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.826825 (E_RNA) where: Base-Base interactions energy: -58.455 where: short stacking energy: -49.858 Base-Backbone interact. energy: -0.218 local terms energy: -83.153853 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -143.799338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.799338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.799338 (E_RNA) where: Base-Base interactions energy: -74.367 where: short stacking energy: -38.985 Base-Backbone interact. energy: 0.626 local terms energy: -70.058164 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -125.284611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.284611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.284611 (E_RNA) where: Base-Base interactions energy: -61.331 where: short stacking energy: -37.215 Base-Backbone interact. energy: -1.875 local terms energy: -62.078913 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -10.475 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: -3.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -111.639466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.639466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.639466 (E_RNA) where: Base-Base interactions energy: -43.300 where: short stacking energy: -43.925 Base-Backbone interact. energy: 0.343 local terms energy: -68.683273 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -109.498309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.498309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.498309 (E_RNA) where: Base-Base interactions energy: -41.912 where: short stacking energy: -30.181 Base-Backbone interact. energy: -0.254 local terms energy: -67.332078 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -12.803 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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -393.950644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.950644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.950644 (E_RNA) where: Base-Base interactions energy: -272.857 where: short stacking energy: -116.982 Base-Backbone interact. energy: 1.323 local terms energy: -122.416108 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -358.397599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.397599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.397599 (E_RNA) where: Base-Base interactions energy: -244.882 where: short stacking energy: -104.273 Base-Backbone interact. energy: -0.001 local terms energy: -113.515406 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -16.008 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -294.292775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.292775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.292775 (E_RNA) where: Base-Base interactions energy: -195.047 where: short stacking energy: -93.122 Base-Backbone interact. energy: -0.233 local terms energy: -99.013123 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -277.946789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.946789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.946789 (E_RNA) where: Base-Base interactions energy: -175.630 where: short stacking energy: -77.902 Base-Backbone interact. energy: -0.281 local terms energy: -102.035725 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -20.661 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: 26 Temperature: 1.100000 Total energy: -223.724762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.724762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.724762 (E_RNA) where: Base-Base interactions energy: -134.649 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.749 local terms energy: -88.325990 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -161.952886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.952886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.952886 (E_RNA) where: Base-Base interactions energy: -90.608 where: short stacking energy: -47.625 Base-Backbone interact. energy: 0.531 local terms energy: -71.875592 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: 0.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -133.950902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.950902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.950902 (E_RNA) where: Base-Base interactions energy: -44.250 where: short stacking energy: -41.622 Base-Backbone interact. energy: -0.130 local terms energy: -89.571395 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -13.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -130.043690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.043690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.043690 (E_RNA) where: Base-Base interactions energy: -57.213 where: short stacking energy: -31.016 Base-Backbone interact. energy: -1.343 local terms energy: -71.487751 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -114.715133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.715133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.715133 (E_RNA) where: Base-Base interactions energy: -42.667 where: short stacking energy: -32.316 Base-Backbone interact. energy: -0.152 local terms energy: -71.896268 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -116.611514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.611514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.611514 (E_RNA) where: Base-Base interactions energy: -42.082 where: short stacking energy: -42.082 Base-Backbone interact. energy: -0.404 local terms energy: -74.125242 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -394.757368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.757368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.757368 (E_RNA) where: Base-Base interactions energy: -262.466 where: short stacking energy: -122.840 Base-Backbone interact. energy: -0.331 local terms energy: -131.960595 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -37.078 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: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -353.695589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.695589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.695589 (E_RNA) where: Base-Base interactions energy: -243.607 where: short stacking energy: -105.699 Base-Backbone interact. energy: -0.358 local terms energy: -109.730969 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -17.727 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: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -301.269547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.269547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.269547 (E_RNA) where: Base-Base interactions energy: -186.103 where: short stacking energy: -95.341 Base-Backbone interact. energy: 0.301 local terms energy: -115.468455 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -264.592181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.592181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.592181 (E_RNA) where: Base-Base interactions energy: -165.518 where: short stacking energy: -68.132 Base-Backbone interact. energy: -0.168 local terms energy: -98.906365 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -214.254596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.254596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.254596 (E_RNA) where: Base-Base interactions energy: -126.732 where: short stacking energy: -56.996 Base-Backbone interact. energy: -0.232 local terms energy: -87.290955 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -180.441297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.441297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.441297 (E_RNA) where: Base-Base interactions energy: -91.559 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.147 local terms energy: -88.736023 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -15.664 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: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -120.335698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.335698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.335698 (E_RNA) where: Base-Base interactions energy: -44.050 where: short stacking energy: -40.206 Base-Backbone interact. energy: -0.776 local terms energy: -75.509628 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -155.216844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.216844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.216844 (E_RNA) where: Base-Base interactions energy: -82.702 where: short stacking energy: -47.815 Base-Backbone interact. energy: -0.446 local terms energy: -72.068874 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -121.339469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.339469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.339469 (E_RNA) where: Base-Base interactions energy: -47.639 where: short stacking energy: -33.665 Base-Backbone interact. energy: -1.405 local terms energy: -72.295013 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -124.280359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.280359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.280359 (E_RNA) where: Base-Base interactions energy: -42.137 where: short stacking energy: -42.137 Base-Backbone interact. energy: -0.249 local terms energy: -81.894307 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -9.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -391.574591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.574591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.574591 (E_RNA) where: Base-Base interactions energy: -268.284 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.130 local terms energy: -123.160527 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -356.812049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.812049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.812049 (E_RNA) where: Base-Base interactions energy: -245.306 where: short stacking energy: -105.135 Base-Backbone interact. energy: -0.003 local terms energy: -111.502888 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -281.448896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.448896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.448896 (E_RNA) where: Base-Base interactions energy: -182.632 where: short stacking energy: -77.388 Base-Backbone interact. energy: -1.229 local terms energy: -97.587392 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -287.932814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.932814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.932814 (E_RNA) where: Base-Base interactions energy: -188.579 where: short stacking energy: -81.906 Base-Backbone interact. energy: -0.011 local terms energy: -99.341935 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -21.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -211.684736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.684736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.684736 (E_RNA) where: Base-Base interactions energy: -121.438 where: short stacking energy: -69.302 Base-Backbone interact. energy: -0.736 local terms energy: -89.510623 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -16.736 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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -207.315344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.315344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.315344 (E_RNA) where: Base-Base interactions energy: -123.962 where: short stacking energy: -63.278 Base-Backbone interact. energy: 0.300 local terms energy: -83.653231 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -12.488 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: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -137.165620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.165620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.165620 (E_RNA) where: Base-Base interactions energy: -53.578 where: short stacking energy: -53.275 Base-Backbone interact. energy: -0.285 local terms energy: -83.302801 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -124.235127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.235127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.235127 (E_RNA) where: Base-Base interactions energy: -57.016 where: short stacking energy: -32.328 Base-Backbone interact. energy: 0.347 local terms energy: -67.566199 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -125.534539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.534539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.534539 (E_RNA) where: Base-Base interactions energy: -50.964 where: short stacking energy: -42.870 Base-Backbone interact. energy: 0.102 local terms energy: -74.672538 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -107.141392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.141392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.141392 (E_RNA) where: Base-Base interactions energy: -34.138 where: short stacking energy: -33.562 Base-Backbone interact. energy: 0.541 local terms energy: -73.544449 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: 1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -397.256432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.256432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.256432 (E_RNA) where: Base-Base interactions energy: -272.229 where: short stacking energy: -121.332 Base-Backbone interact. energy: -1.384 local terms energy: -123.642934 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -364.557637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.557637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.557637 (E_RNA) where: Base-Base interactions energy: -238.806 where: short stacking energy: -104.001 Base-Backbone interact. energy: -0.342 local terms energy: -125.410004 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -289.888624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.888624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.888624 (E_RNA) where: Base-Base interactions energy: -187.803 where: short stacking energy: -87.723 Base-Backbone interact. energy: -0.189 local terms energy: -101.896590 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -25.849 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: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -291.318852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.318852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.318852 (E_RNA) where: Base-Base interactions energy: -186.054 where: short stacking energy: -93.044 Base-Backbone interact. energy: -0.237 local terms energy: -105.027668 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -192.808092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.808092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.808092 (E_RNA) where: Base-Base interactions energy: -110.614 where: short stacking energy: -56.031 Base-Backbone interact. energy: -0.879 local terms energy: -81.314629 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -6.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -145.940206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.940206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.940206 (E_RNA) where: Base-Base interactions energy: -59.960 where: short stacking energy: -41.375 Base-Backbone interact. energy: 0.080 local terms energy: -86.060388 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -9.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -196.020904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.020904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.020904 (E_RNA) where: Base-Base interactions energy: -111.895 where: short stacking energy: -69.902 Base-Backbone interact. energy: -0.352 local terms energy: -83.774010 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -10.981 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -132.179866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.179866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.179866 (E_RNA) where: Base-Base interactions energy: -39.991 where: short stacking energy: -37.851 Base-Backbone interact. energy: -0.131 local terms energy: -92.058219 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -16.957 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: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -101.889186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889186 (E_RNA) where: Base-Base interactions energy: -32.345 where: short stacking energy: -29.331 Base-Backbone interact. energy: 0.083 local terms energy: -69.626611 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -103.032941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.032941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.032941 (E_RNA) where: Base-Base interactions energy: -37.388 where: short stacking energy: -32.723 Base-Backbone interact. energy: 0.265 local terms energy: -65.909855 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: 1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -388.197419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.197419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.197419 (E_RNA) where: Base-Base interactions energy: -262.244 where: short stacking energy: -114.573 Base-Backbone interact. energy: -0.017 local terms energy: -125.936300 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -350.960035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.960035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.960035 (E_RNA) where: Base-Base interactions energy: -228.593 where: short stacking energy: -97.792 Base-Backbone interact. energy: -0.003 local terms energy: -122.364619 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -315.992795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.992795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.992795 (E_RNA) where: Base-Base interactions energy: -201.294 where: short stacking energy: -91.881 Base-Backbone interact. energy: -0.571 local terms energy: -114.128327 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -20.084 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: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -287.527438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.527438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.527438 (E_RNA) where: Base-Base interactions energy: -187.143 where: short stacking energy: -76.425 Base-Backbone interact. energy: -0.191 local terms energy: -100.193153 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -20.124 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -168.665630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.665630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.665630 (E_RNA) where: Base-Base interactions energy: -78.931 where: short stacking energy: -47.397 Base-Backbone interact. energy: 1.052 local terms energy: -90.786115 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -16.305 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: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -148.236055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.236055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.236055 (E_RNA) where: Base-Base interactions energy: -66.581 where: short stacking energy: -41.075 Base-Backbone interact. energy: -1.331 local terms energy: -80.324119 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -14.508 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: 7, replica: 1 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -192.939777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.939777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.939777 (E_RNA) where: Base-Base interactions energy: -95.905 where: short stacking energy: -39.558 Base-Backbone interact. energy: -0.095 local terms energy: -96.939150 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -138.596509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.596509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.596509 (E_RNA) where: Base-Base interactions energy: -61.203 where: short stacking energy: -56.920 Base-Backbone interact. energy: -0.108 local terms energy: -77.285937 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -108.610945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.610945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.610945 (E_RNA) where: Base-Base interactions energy: -50.466 where: short stacking energy: -34.132 Base-Backbone interact. energy: 2.366 local terms energy: -60.510289 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: 4.220 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: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -115.097328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.097328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.097328 (E_RNA) where: Base-Base interactions energy: -43.299 where: short stacking energy: -34.647 Base-Backbone interact. energy: -0.261 local terms energy: -71.537265 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -2.337 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: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -393.851659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.851659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.851659 (E_RNA) where: Base-Base interactions energy: -265.283 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.004 local terms energy: -128.564546 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -353.731843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.731843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.731843 (E_RNA) where: Base-Base interactions energy: -236.194 where: short stacking energy: -104.993 Base-Backbone interact. energy: -0.305 local terms energy: -117.233779 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -14.242 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: 31 Temperature: 1.000000 Total energy: -325.199306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.199306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.199306 (E_RNA) where: Base-Base interactions energy: -207.718 where: short stacking energy: -96.753 Base-Backbone interact. energy: 0.621 local terms energy: -118.102938 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -280.540597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.540597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.540597 (E_RNA) where: Base-Base interactions energy: -170.237 where: short stacking energy: -74.472 Base-Backbone interact. energy: -0.756 local terms energy: -109.547426 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -22.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -165.406170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.406170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.406170 (E_RNA) where: Base-Base interactions energy: -68.339 where: short stacking energy: -68.339 Base-Backbone interact. energy: -0.024 local terms energy: -97.043094 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -16.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -201.393105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.393105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.393105 (E_RNA) where: Base-Base interactions energy: -118.901 where: short stacking energy: -66.794 Base-Backbone interact. energy: 0.402 local terms energy: -82.893889 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -10.863 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: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -128.419372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.419372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.419372 (E_RNA) where: Base-Base interactions energy: -56.617 where: short stacking energy: -49.745 Base-Backbone interact. energy: -0.337 local terms energy: -71.465759 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -10.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -118.931728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.931728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.931728 (E_RNA) where: Base-Base interactions energy: -44.191 where: short stacking energy: -42.074 Base-Backbone interact. energy: -0.461 local terms energy: -74.279676 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -2.624 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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -125.191341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.191341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.191341 (E_RNA) where: Base-Base interactions energy: -46.522 where: short stacking energy: -26.995 Base-Backbone interact. energy: -0.460 local terms energy: -78.209674 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: 0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -108.697708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.697708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.697708 (E_RNA) where: Base-Base interactions energy: -50.608 where: short stacking energy: -40.377 Base-Backbone interact. energy: -0.099 local terms energy: -57.990689 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -389.003963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.003963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.003963 (E_RNA) where: Base-Base interactions energy: -258.866 where: short stacking energy: -113.620 Base-Backbone interact. energy: -0.000 local terms energy: -130.137371 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -36.311 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: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -345.989364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.989364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.989364 (E_RNA) where: Base-Base interactions energy: -222.963 where: short stacking energy: -87.061 Base-Backbone interact. energy: -0.325 local terms energy: -122.701118 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -326.674560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.674560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.674560 (E_RNA) where: Base-Base interactions energy: -219.054 where: short stacking energy: -97.044 Base-Backbone interact. energy: -0.390 local terms energy: -107.231086 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -265.324590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.324590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.324590 (E_RNA) where: Base-Base interactions energy: -175.006 where: short stacking energy: -80.482 Base-Backbone interact. energy: -0.393 local terms energy: -89.925674 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -19.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -248.839680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.839680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.839680 (E_RNA) where: Base-Base interactions energy: -162.113 where: short stacking energy: -67.747 Base-Backbone interact. energy: 0.099 local terms energy: -86.825864 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -140.946894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.946894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.946894 (E_RNA) where: Base-Base interactions energy: -54.553 where: short stacking energy: -52.389 Base-Backbone interact. energy: -0.574 local terms energy: -85.819968 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -12.072 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: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -133.823817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.823817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.823817 (E_RNA) where: Base-Base interactions energy: -56.671 where: short stacking energy: -43.829 Base-Backbone interact. energy: -0.249 local terms energy: -76.903796 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -135.406001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.406001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.406001 (E_RNA) where: Base-Base interactions energy: -63.185 where: short stacking energy: -30.720 Base-Backbone interact. energy: -0.424 local terms energy: -71.797222 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -2.810 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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -135.617405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.617405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.617405 (E_RNA) where: Base-Base interactions energy: -48.716 where: short stacking energy: -48.124 Base-Backbone interact. energy: -0.172 local terms energy: -86.728953 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -14.941 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: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -114.640383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.640383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.640383 (E_RNA) where: Base-Base interactions energy: -53.970 where: short stacking energy: -30.619 Base-Backbone interact. energy: -0.772 local terms energy: -59.898188 where: bonds (distance) C4'-P energy: -11.948 bonds (distance) P-C4' energy: -15.718 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -18.669 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -389.043215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.043215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.043215 (E_RNA) where: Base-Base interactions energy: -262.957 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.501 local terms energy: -125.585878 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -18.604 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: 3 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -356.353717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.353717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353717 (E_RNA) where: Base-Base interactions energy: -235.116 where: short stacking energy: -106.547 Base-Backbone interact. energy: -1.044 local terms energy: -120.193641 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.277 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -342.754668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.754668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.754668 (E_RNA) where: Base-Base interactions energy: -229.996 where: short stacking energy: -104.730 Base-Backbone interact. energy: -1.232 local terms energy: -111.526530 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -18.911 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -273.894279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.894279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.894279 (E_RNA) where: Base-Base interactions energy: -176.896 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.912 local terms energy: -96.085949 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -242.028735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.028735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.028735 (E_RNA) where: Base-Base interactions energy: -142.329 where: short stacking energy: -65.932 Base-Backbone interact. energy: -1.208 local terms energy: -98.492047 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -15.465 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: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -125.244307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.244307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.244307 (E_RNA) where: Base-Base interactions energy: -43.642 where: short stacking energy: -41.715 Base-Backbone interact. energy: 0.347 local terms energy: -81.949034 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -141.745555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.745555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.745555 (E_RNA) where: Base-Base interactions energy: -54.913 where: short stacking energy: -49.091 Base-Backbone interact. energy: -0.548 local terms energy: -86.284995 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -126.862858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.862858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.862858 (E_RNA) where: Base-Base interactions energy: -54.699 where: short stacking energy: -44.405 Base-Backbone interact. energy: -0.549 local terms energy: -71.614690 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -9.473 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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -116.766887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.766887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.766887 (E_RNA) where: Base-Base interactions energy: -42.887 where: short stacking energy: -34.778 Base-Backbone interact. energy: 1.677 local terms energy: -75.556560 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -4.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -102.219044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.219044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.219044 (E_RNA) where: Base-Base interactions energy: -34.201 where: short stacking energy: -33.970 Base-Backbone interact. energy: 3.507 local terms energy: -71.524846 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -387.503487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.503487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.503487 (E_RNA) where: Base-Base interactions energy: -267.521 where: short stacking energy: -123.243 Base-Backbone interact. energy: -0.334 local terms energy: -119.647925 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -341.003813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.003813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.003813 (E_RNA) where: Base-Base interactions energy: -223.777 where: short stacking energy: -99.458 Base-Backbone interact. energy: -0.739 local terms energy: -116.487694 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -15.576 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: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -346.669881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.669881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.669881 (E_RNA) where: Base-Base interactions energy: -221.231 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.190 local terms energy: -125.249061 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -32.769 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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -309.406596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.406596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.406596 (E_RNA) where: Base-Base interactions energy: -201.224 where: short stacking energy: -100.177 Base-Backbone interact. energy: -0.649 local terms energy: -107.532903 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -30.992 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: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -211.555057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.555057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.555057 (E_RNA) where: Base-Base interactions energy: -115.329 where: short stacking energy: -55.684 Base-Backbone interact. energy: -0.805 local terms energy: -95.421609 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -12.944 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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -136.146495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.146495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.146495 (E_RNA) where: Base-Base interactions energy: -56.240 where: short stacking energy: -53.425 Base-Backbone interact. energy: -0.216 local terms energy: -79.690515 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -4.894 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: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -145.611959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.611959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.611959 (E_RNA) where: Base-Base interactions energy: -60.358 where: short stacking energy: -47.759 Base-Backbone interact. energy: -0.351 local terms energy: -84.902974 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -118.990410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.990410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.990410 (E_RNA) where: Base-Base interactions energy: -47.587 where: short stacking energy: -39.797 Base-Backbone interact. energy: -0.308 local terms energy: -71.095478 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -130.431234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.431234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.431234 (E_RNA) where: Base-Base interactions energy: -43.088 where: short stacking energy: -39.513 Base-Backbone interact. energy: -0.078 local terms energy: -87.264607 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -108.012831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.012831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.012831 (E_RNA) where: Base-Base interactions energy: -42.313 where: short stacking energy: -31.657 Base-Backbone interact. energy: -0.797 local terms energy: -64.903120 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: 1.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -398.757112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.757112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.757112 (E_RNA) where: Base-Base interactions energy: -270.649 where: short stacking energy: -120.925 Base-Backbone interact. energy: -0.867 local terms energy: -127.241366 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -343.650902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.650902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.650902 (E_RNA) where: Base-Base interactions energy: -233.110 where: short stacking energy: -97.015 Base-Backbone interact. energy: -0.082 local terms energy: -110.458431 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -325.838487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.838487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.838487 (E_RNA) where: Base-Base interactions energy: -215.277 where: short stacking energy: -92.383 Base-Backbone interact. energy: 0.157 local terms energy: -110.718764 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -26.239 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: 35 Temperature: 1.050000 Total energy: -293.549919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.549919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.549919 (E_RNA) where: Base-Base interactions energy: -180.888 where: short stacking energy: -92.111 Base-Backbone interact. energy: -0.400 local terms energy: -112.261466 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -28.124 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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -207.014426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.014426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.014426 (E_RNA) where: Base-Base interactions energy: -107.524 where: short stacking energy: -65.340 Base-Backbone interact. energy: -0.106 local terms energy: -99.384129 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -21.413 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: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -141.149614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.149614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.149614 (E_RNA) where: Base-Base interactions energy: -66.948 where: short stacking energy: -46.515 Base-Backbone interact. energy: -0.118 local terms energy: -74.083664 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -116.278863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.278863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.278863 (E_RNA) where: Base-Base interactions energy: -45.173 where: short stacking energy: -34.824 Base-Backbone interact. energy: -0.113 local terms energy: -70.993672 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -115.652424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.652424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.652424 (E_RNA) where: Base-Base interactions energy: -42.539 where: short stacking energy: -42.111 Base-Backbone interact. energy: -0.008 local terms energy: -73.104909 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -117.750355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.750355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.750355 (E_RNA) where: Base-Base interactions energy: -38.288 where: short stacking energy: -37.059 Base-Backbone interact. energy: -0.011 local terms energy: -79.451740 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -7.640 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: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -102.190191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.190191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.190191 (E_RNA) where: Base-Base interactions energy: -32.210 where: short stacking energy: -30.004 Base-Backbone interact. energy: 0.468 local terms energy: -70.447393 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: 5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -397.373633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.373633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.373633 (E_RNA) where: Base-Base interactions energy: -268.304 where: short stacking energy: -118.122 Base-Backbone interact. energy: -1.144 local terms energy: -127.925181 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -349.726415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.726415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.726415 (E_RNA) where: Base-Base interactions energy: -229.893 where: short stacking energy: -90.369 Base-Backbone interact. energy: -0.719 local terms energy: -119.114617 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -14.337 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: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -340.358540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.358540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.358540 (E_RNA) where: Base-Base interactions energy: -227.312 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.333 local terms energy: -112.713449 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -297.380683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.380683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.380683 (E_RNA) where: Base-Base interactions energy: -187.563 where: short stacking energy: -97.716 Base-Backbone interact. energy: -1.025 local terms energy: -108.792813 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -216.013517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.013517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.013517 (E_RNA) where: Base-Base interactions energy: -121.161 where: short stacking energy: -67.485 Base-Backbone interact. energy: -0.185 local terms energy: -94.667573 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -20.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -148.485155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.485155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.485155 (E_RNA) where: Base-Base interactions energy: -60.458 where: short stacking energy: -46.286 Base-Backbone interact. energy: 0.295 local terms energy: -88.322093 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -123.879212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.879212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.879212 (E_RNA) where: Base-Base interactions energy: -52.017 where: short stacking energy: -46.588 Base-Backbone interact. energy: -0.171 local terms energy: -71.691916 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -5.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -124.973511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.973511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.973511 (E_RNA) where: Base-Base interactions energy: -42.638 where: short stacking energy: -38.234 Base-Backbone interact. energy: 1.387 local terms energy: -83.722847 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -112.563400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.563400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.563400 (E_RNA) where: Base-Base interactions energy: -41.203 where: short stacking energy: -38.555 Base-Backbone interact. energy: 0.193 local terms energy: -71.552733 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -110.832056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.832056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.832056 (E_RNA) where: Base-Base interactions energy: -54.604 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.588 local terms energy: -55.640683 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: 0.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -394.430082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.430082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.430082 (E_RNA) where: Base-Base interactions energy: -270.197 where: short stacking energy: -109.425 Base-Backbone interact. energy: -0.058 local terms energy: -124.174877 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -32.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -351.807636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.807636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.807636 (E_RNA) where: Base-Base interactions energy: -240.068 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.561 local terms energy: -111.178043 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -346.335539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.335539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.335539 (E_RNA) where: Base-Base interactions energy: -241.357 where: short stacking energy: -97.558 Base-Backbone interact. energy: -0.430 local terms energy: -104.548715 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -278.606228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.606228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.606228 (E_RNA) where: Base-Base interactions energy: -170.193 where: short stacking energy: -91.309 Base-Backbone interact. energy: -0.003 local terms energy: -108.410904 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -29.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -224.543581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.543581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.543581 (E_RNA) where: Base-Base interactions energy: -127.372 where: short stacking energy: -63.525 Base-Backbone interact. energy: -1.138 local terms energy: -96.033595 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -17.608 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: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -134.289383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.289383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.289383 (E_RNA) where: Base-Base interactions energy: -54.900 where: short stacking energy: -54.900 Base-Backbone interact. energy: -0.325 local terms energy: -79.063564 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -5.107 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: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -127.156721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.156721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.156721 (E_RNA) where: Base-Base interactions energy: -58.484 where: short stacking energy: -44.651 Base-Backbone interact. energy: 2.714 local terms energy: -71.386837 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -4.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -125.264087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.264087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.264087 (E_RNA) where: Base-Base interactions energy: -62.554 where: short stacking energy: -47.932 Base-Backbone interact. energy: -1.923 local terms energy: -60.787072 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: 0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -114.638810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.638810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.638810 (E_RNA) where: Base-Base interactions energy: -41.473 where: short stacking energy: -36.918 Base-Backbone interact. energy: -0.147 local terms energy: -73.017957 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -113.303603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.303603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.303603 (E_RNA) where: Base-Base interactions energy: -38.193 where: short stacking energy: -36.295 Base-Backbone interact. energy: -1.126 local terms energy: -73.984445 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -381.218149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.218149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.218149 (E_RNA) where: Base-Base interactions energy: -252.468 where: short stacking energy: -114.045 Base-Backbone interact. energy: -0.973 local terms energy: -127.776978 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -21.544 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: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -351.679540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.679540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.679540 (E_RNA) where: Base-Base interactions energy: -233.001 where: short stacking energy: -98.730 Base-Backbone interact. energy: -0.563 local terms energy: -118.115702 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -31.032 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -341.092280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.092280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.092280 (E_RNA) where: Base-Base interactions energy: -224.572 where: short stacking energy: -88.295 Base-Backbone interact. energy: -0.074 local terms energy: -116.445734 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -29.606 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -296.145081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.145081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.145081 (E_RNA) where: Base-Base interactions energy: -193.155 where: short stacking energy: -102.375 Base-Backbone interact. energy: -0.110 local terms energy: -102.880375 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -10.626 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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -257.504534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.504534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.504534 (E_RNA) where: Base-Base interactions energy: -159.142 where: short stacking energy: -93.233 Base-Backbone interact. energy: -0.105 local terms energy: -98.257371 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -21.512 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: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -143.840090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.840090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.840090 (E_RNA) where: Base-Base interactions energy: -64.087 where: short stacking energy: -53.968 Base-Backbone interact. energy: 0.432 local terms energy: -80.185563 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -153.270963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.270963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.270963 (E_RNA) where: Base-Base interactions energy: -71.442 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.394 local terms energy: -81.435471 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -4.028 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: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -124.296257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.296257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.296257 (E_RNA) where: Base-Base interactions energy: -51.535 where: short stacking energy: -36.829 Base-Backbone interact. energy: -1.466 local terms energy: -71.295226 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -5.004 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: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -124.826914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.826914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.826914 (E_RNA) where: Base-Base interactions energy: -43.194 where: short stacking energy: -39.458 Base-Backbone interact. energy: -0.192 local terms energy: -81.439937 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -14.855 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -5.608 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: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -117.540550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.540550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.540550 (E_RNA) where: Base-Base interactions energy: -44.750 where: short stacking energy: -43.295 Base-Backbone interact. energy: -0.052 local terms energy: -72.738024 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -390.728323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.728323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.728323 (E_RNA) where: Base-Base interactions energy: -263.265 where: short stacking energy: -116.557 Base-Backbone interact. energy: -0.038 local terms energy: -127.425774 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -31.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -356.700749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.700749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.700749 (E_RNA) where: Base-Base interactions energy: -241.343 where: short stacking energy: -102.577 Base-Backbone interact. energy: -0.655 local terms energy: -114.702121 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -344.599364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.599364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.599364 (E_RNA) where: Base-Base interactions energy: -229.306 where: short stacking energy: -91.046 Base-Backbone interact. energy: 0.438 local terms energy: -115.731221 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -256.517198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.517198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.517198 (E_RNA) where: Base-Base interactions energy: -166.227 where: short stacking energy: -82.301 Base-Backbone interact. energy: -0.534 local terms energy: -89.755797 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -8.295 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: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -302.071387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.071387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.071387 (E_RNA) where: Base-Base interactions energy: -204.096 where: short stacking energy: -92.534 Base-Backbone interact. energy: -0.263 local terms energy: -97.712032 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -26.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -150.506219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.506219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.506219 (E_RNA) where: Base-Base interactions energy: -50.213 where: short stacking energy: -39.657 Base-Backbone interact. energy: 0.372 local terms energy: -100.664577 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -125.452834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.452834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.452834 (E_RNA) where: Base-Base interactions energy: -47.729 where: short stacking energy: -42.754 Base-Backbone interact. energy: -0.256 local terms energy: -77.467085 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -124.460626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.460626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.460626 (E_RNA) where: Base-Base interactions energy: -50.505 where: short stacking energy: -50.505 Base-Backbone interact. energy: -0.066 local terms energy: -73.889378 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -112.341969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.341969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.341969 (E_RNA) where: Base-Base interactions energy: -50.096 where: short stacking energy: -46.994 Base-Backbone interact. energy: -0.161 local terms energy: -62.084494 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: 3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -113.485194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.485194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.485194 (E_RNA) where: Base-Base interactions energy: -47.022 where: short stacking energy: -39.556 Base-Backbone interact. energy: -0.249 local terms energy: -66.213958 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -2.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -362.890613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.890613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.890613 (E_RNA) where: Base-Base interactions energy: -246.906 where: short stacking energy: -103.353 Base-Backbone interact. energy: -0.082 local terms energy: -115.902459 where: bonds (distance) C4'-P energy: -25.326 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -388.972166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.972166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.972166 (E_RNA) where: Base-Base interactions energy: -262.422 where: short stacking energy: -120.639 Base-Backbone interact. energy: -0.043 local terms energy: -126.506613 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -19.675 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: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -342.781392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.781392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.781392 (E_RNA) where: Base-Base interactions energy: -231.134 where: short stacking energy: -89.744 Base-Backbone interact. energy: -0.434 local terms energy: -111.213710 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -25.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -228.336689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.336689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.336689 (E_RNA) where: Base-Base interactions energy: -141.973 where: short stacking energy: -64.237 Base-Backbone interact. energy: 0.285 local terms energy: -86.648879 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -16.171 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -290.374714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.374714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.374714 (E_RNA) where: Base-Base interactions energy: -194.645 where: short stacking energy: -89.918 Base-Backbone interact. energy: -1.111 local terms energy: -94.619223 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -156.794743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.794743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.794743 (E_RNA) where: Base-Base interactions energy: -73.419 where: short stacking energy: -51.207 Base-Backbone interact. energy: -0.911 local terms energy: -82.465314 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -3.038 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -126.216021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.216021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.216021 (E_RNA) where: Base-Base interactions energy: -50.859 where: short stacking energy: -40.254 Base-Backbone interact. energy: -0.358 local terms energy: -74.999065 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -15.291 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: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -133.955852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.955852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.955852 (E_RNA) where: Base-Base interactions energy: -50.139 where: short stacking energy: -39.498 Base-Backbone interact. energy: 0.172 local terms energy: -83.989074 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -156.816448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.816448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.816448 (E_RNA) where: Base-Base interactions energy: -76.661 where: short stacking energy: -51.752 Base-Backbone interact. energy: -0.066 local terms energy: -80.089416 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -102.141711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.141711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.141711 (E_RNA) where: Base-Base interactions energy: -27.955 where: short stacking energy: -25.198 Base-Backbone interact. energy: -0.041 local terms energy: -74.145917 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -359.548898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.548898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.548898 (E_RNA) where: Base-Base interactions energy: -238.929 where: short stacking energy: -99.609 Base-Backbone interact. energy: -0.009 local terms energy: -120.610989 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -392.523101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.523101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.523101 (E_RNA) where: Base-Base interactions energy: -267.505 where: short stacking energy: -122.149 Base-Backbone interact. energy: -0.434 local terms energy: -124.584089 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -19.686 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: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -346.929087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.929087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.929087 (E_RNA) where: Base-Base interactions energy: -235.069 where: short stacking energy: -95.717 Base-Backbone interact. energy: -0.390 local terms energy: -111.470457 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -28.253 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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -293.969854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.969854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.969854 (E_RNA) where: Base-Base interactions energy: -182.086 where: short stacking energy: -99.331 Base-Backbone interact. energy: -0.028 local terms energy: -111.855616 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -27.197 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: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -237.123073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.123073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.123073 (E_RNA) where: Base-Base interactions energy: -146.976 where: short stacking energy: -66.903 Base-Backbone interact. energy: 3.603 local terms energy: -93.749613 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -129.001039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.001039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.001039 (E_RNA) where: Base-Base interactions energy: -55.323 where: short stacking energy: -46.231 Base-Backbone interact. energy: 0.516 local terms energy: -74.194905 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -131.151589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.151589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.151589 (E_RNA) where: Base-Base interactions energy: -46.293 where: short stacking energy: -45.317 Base-Backbone interact. energy: 1.989 local terms energy: -86.847681 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -11.410 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: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -122.094369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.094369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.094369 (E_RNA) where: Base-Base interactions energy: -50.249 where: short stacking energy: -30.436 Base-Backbone interact. energy: -0.924 local terms energy: -70.920944 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -125.671162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.671162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.671162 (E_RNA) where: Base-Base interactions energy: -55.130 where: short stacking energy: -32.359 Base-Backbone interact. energy: 0.460 local terms energy: -71.000691 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -107.242272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.242272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.242272 (E_RNA) where: Base-Base interactions energy: -42.127 where: short stacking energy: -26.330 Base-Backbone interact. energy: -0.902 local terms energy: -64.214059 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: 3.378 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: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -395.108950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.108950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.108950 (E_RNA) where: Base-Base interactions energy: -263.457 where: short stacking energy: -119.001 Base-Backbone interact. energy: -2.754 local terms energy: -128.897288 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -357.863478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.863478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.863478 (E_RNA) where: Base-Base interactions energy: -239.682 where: short stacking energy: -108.170 Base-Backbone interact. energy: -0.564 local terms energy: -117.618206 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -323.139102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.139102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.139102 (E_RNA) where: Base-Base interactions energy: -210.704 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.055 local terms energy: -112.380511 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -29.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -330.411815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.411815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.411815 (E_RNA) where: Base-Base interactions energy: -225.215 where: short stacking energy: -92.141 Base-Backbone interact. energy: -2.532 local terms energy: -102.664851 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -199.414226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.414226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.414226 (E_RNA) where: Base-Base interactions energy: -109.357 where: short stacking energy: -48.236 Base-Backbone interact. energy: -0.419 local terms energy: -89.638950 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -147.409702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.409702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.409702 (E_RNA) where: Base-Base interactions energy: -75.275 where: short stacking energy: -46.996 Base-Backbone interact. energy: 0.061 local terms energy: -72.195619 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -116.852323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.852323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.852323 (E_RNA) where: Base-Base interactions energy: -44.785 where: short stacking energy: -27.059 Base-Backbone interact. energy: 0.123 local terms energy: -72.189937 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -121.715029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.715029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.715029 (E_RNA) where: Base-Base interactions energy: -41.782 where: short stacking energy: -41.631 Base-Backbone interact. energy: 1.228 local terms energy: -81.160424 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -6.423 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: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -129.715302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.715302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.715302 (E_RNA) where: Base-Base interactions energy: -66.795 where: short stacking energy: -38.371 Base-Backbone interact. energy: -0.223 local terms energy: -62.696927 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: 2.186 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -113.482782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.482782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.482782 (E_RNA) where: Base-Base interactions energy: -42.683 where: short stacking energy: -35.892 Base-Backbone interact. energy: -0.580 local terms energy: -70.220006 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -0.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -381.516581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.516581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.516581 (E_RNA) where: Base-Base interactions energy: -259.570 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.002 local terms energy: -121.944815 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -18.362 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -331.849756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.849756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.849756 (E_RNA) where: Base-Base interactions energy: -211.120 where: short stacking energy: -93.444 Base-Backbone interact. energy: -0.009 local terms energy: -120.720986 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -33.884 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -345.611220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.611220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.611220 (E_RNA) where: Base-Base interactions energy: -229.738 where: short stacking energy: -106.547 Base-Backbone interact. energy: -0.619 local terms energy: -115.254528 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -317.821875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.821875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.821875 (E_RNA) where: Base-Base interactions energy: -212.207 where: short stacking energy: -86.129 Base-Backbone interact. energy: -1.032 local terms energy: -104.582747 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -219.810587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.810587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.810587 (E_RNA) where: Base-Base interactions energy: -123.779 where: short stacking energy: -66.009 Base-Backbone interact. energy: 0.339 local terms energy: -96.370720 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -14.824 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -144.092274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.092274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.092274 (E_RNA) where: Base-Base interactions energy: -70.329 where: short stacking energy: -41.779 Base-Backbone interact. energy: -1.225 local terms energy: -72.538469 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -2.494 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: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -130.005433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.005433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.005433 (E_RNA) where: Base-Base interactions energy: -42.274 where: short stacking energy: -42.274 Base-Backbone interact. energy: -0.505 local terms energy: -87.225814 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -12.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -118.665912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.665912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.665912 (E_RNA) where: Base-Base interactions energy: -42.046 where: short stacking energy: -38.981 Base-Backbone interact. energy: -0.349 local terms energy: -76.271662 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -115.587799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.587799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.587799 (E_RNA) where: Base-Base interactions energy: -53.224 where: short stacking energy: -39.267 Base-Backbone interact. energy: -0.286 local terms energy: -62.077602 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: 4.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -112.709336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.709336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.709336 (E_RNA) where: Base-Base interactions energy: -42.219 where: short stacking energy: -33.273 Base-Backbone interact. energy: 1.142 local terms energy: -71.631546 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -386.449406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.449406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.449406 (E_RNA) where: Base-Base interactions energy: -267.784 where: short stacking energy: -111.178 Base-Backbone interact. energy: -0.157 local terms energy: -118.508999 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -19.594 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -332.583937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.583937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.583937 (E_RNA) where: Base-Base interactions energy: -217.998 where: short stacking energy: -102.643 Base-Backbone interact. energy: -0.038 local terms energy: -114.547907 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -27.079 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: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -331.544002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.544002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.544002 (E_RNA) where: Base-Base interactions energy: -227.662 where: short stacking energy: -90.287 Base-Backbone interact. energy: -0.179 local terms energy: -103.702959 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -338.067974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.067974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.067974 (E_RNA) where: Base-Base interactions energy: -228.288 where: short stacking energy: -89.460 Base-Backbone interact. energy: -0.598 local terms energy: -109.182127 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -223.305265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.305265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.305265 (E_RNA) where: Base-Base interactions energy: -125.333 where: short stacking energy: -65.240 Base-Backbone interact. energy: 0.137 local terms energy: -98.109122 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -19.541 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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -172.821579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.821579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.821579 (E_RNA) where: Base-Base interactions energy: -94.775 where: short stacking energy: -43.997 Base-Backbone interact. energy: 0.770 local terms energy: -78.817279 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -12.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -121.630592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.630592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.630592 (E_RNA) where: Base-Base interactions energy: -46.086 where: short stacking energy: -37.251 Base-Backbone interact. energy: -0.597 local terms energy: -74.947825 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: 2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -129.867260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.867260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.867260 (E_RNA) where: Base-Base interactions energy: -55.652 where: short stacking energy: -47.351 Base-Backbone interact. energy: -0.146 local terms energy: -74.069620 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -17.290 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -118.216597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.216597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.216597 (E_RNA) where: Base-Base interactions energy: -41.579 where: short stacking energy: -33.710 Base-Backbone interact. energy: 1.006 local terms energy: -77.644348 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -106.630489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.630489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.630489 (E_RNA) where: Base-Base interactions energy: -39.047 where: short stacking energy: -33.877 Base-Backbone interact. energy: 1.900 local terms energy: -69.483783 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -395.461645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.461645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.461645 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -117.931 Base-Backbone interact. energy: -0.003 local terms energy: -126.185407 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -332.760073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.760073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.760073 (E_RNA) where: Base-Base interactions energy: -226.488 where: short stacking energy: -98.401 Base-Backbone interact. energy: -0.782 local terms energy: -105.490304 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -26.652 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -328.797147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.797147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.797147 (E_RNA) where: Base-Base interactions energy: -209.141 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.243 local terms energy: -119.412550 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -31.566 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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -337.161759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.161759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.161759 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -95.024 Base-Backbone interact. energy: -0.124 local terms energy: -114.956177 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -230.972094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.972094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.972094 (E_RNA) where: Base-Base interactions energy: -132.205 where: short stacking energy: -86.066 Base-Backbone interact. energy: -0.439 local terms energy: -98.327808 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -192.303546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.303546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.303546 (E_RNA) where: Base-Base interactions energy: -111.597 where: short stacking energy: -70.228 Base-Backbone interact. energy: -0.313 local terms energy: -80.393969 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -17.461 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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -179.432024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.432024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.432024 (E_RNA) where: Base-Base interactions energy: -107.624 where: short stacking energy: -49.281 Base-Backbone interact. energy: -1.638 local terms energy: -70.170210 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -129.119258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.119258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.119258 (E_RNA) where: Base-Base interactions energy: -55.225 where: short stacking energy: -32.384 Base-Backbone interact. energy: -0.182 local terms energy: -73.712212 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -118.862086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.862086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.862086 (E_RNA) where: Base-Base interactions energy: -40.531 where: short stacking energy: -37.830 Base-Backbone interact. energy: -1.028 local terms energy: -77.303182 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: 0.497 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: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -111.190998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.190998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.190998 (E_RNA) where: Base-Base interactions energy: -42.816 where: short stacking energy: -28.267 Base-Backbone interact. energy: -0.302 local terms energy: -68.073534 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: 3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -390.250709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.250709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.250709 (E_RNA) where: Base-Base interactions energy: -264.828 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.020 local terms energy: -125.402672 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -39.370 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: 46 Temperature: 0.950000 Total energy: -340.212872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.212872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.212872 (E_RNA) where: Base-Base interactions energy: -231.057 where: short stacking energy: -102.597 Base-Backbone interact. energy: -0.119 local terms energy: -109.036425 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -11.653 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: 46 Temperature: 1.000000 Total energy: -337.699888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.699888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.699888 (E_RNA) where: Base-Base interactions energy: -232.758 where: short stacking energy: -88.185 Base-Backbone interact. energy: -1.354 local terms energy: -103.587166 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -26.314 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: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -303.861877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.861877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.861877 (E_RNA) where: Base-Base interactions energy: -192.590 where: short stacking energy: -87.990 Base-Backbone interact. energy: -0.098 local terms energy: -111.173359 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -228.694819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.694819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.694819 (E_RNA) where: Base-Base interactions energy: -143.431 where: short stacking energy: -60.859 Base-Backbone interact. energy: -0.821 local terms energy: -84.443236 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -14.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -212.938753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.938753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.938753 (E_RNA) where: Base-Base interactions energy: -124.134 where: short stacking energy: -67.714 Base-Backbone interact. energy: -1.304 local terms energy: -87.500287 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -12.657 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -179.627430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.627430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.627430 (E_RNA) where: Base-Base interactions energy: -105.217 where: short stacking energy: -56.779 Base-Backbone interact. energy: -1.137 local terms energy: -73.273209 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -111.977645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.977645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.977645 (E_RNA) where: Base-Base interactions energy: -43.696 where: short stacking energy: -39.324 Base-Backbone interact. energy: 2.931 local terms energy: -71.212647 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: 2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -111.277660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.277660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.277660 (E_RNA) where: Base-Base interactions energy: -39.133 where: short stacking energy: -39.615 Base-Backbone interact. energy: -0.592 local terms energy: -71.552547 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -106.320793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.320793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.320793 (E_RNA) where: Base-Base interactions energy: -31.407 where: short stacking energy: -30.546 Base-Backbone interact. energy: -0.303 local terms energy: -74.610671 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -0.439 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: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -388.065204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.065204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.065204 (E_RNA) where: Base-Base interactions energy: -268.338 where: short stacking energy: -117.366 Base-Backbone interact. energy: -0.286 local terms energy: -119.440783 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -17.425 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: 2, replica: 3 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -345.266248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.266248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.266248 (E_RNA) where: Base-Base interactions energy: -239.836 where: short stacking energy: -97.529 Base-Backbone interact. energy: -1.304 local terms energy: -104.125975 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -343.911553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.911553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.911553 (E_RNA) where: Base-Base interactions energy: -234.811 where: short stacking energy: -99.591 Base-Backbone interact. energy: -0.713 local terms energy: -108.387150 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -323.821377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.821377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.821377 (E_RNA) where: Base-Base interactions energy: -213.180 where: short stacking energy: -110.996 Base-Backbone interact. energy: -0.087 local terms energy: -110.554600 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -30.201 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: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -297.804766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.804766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.804766 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -88.719 Base-Backbone interact. energy: -0.038 local terms energy: -104.610295 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -21.862 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: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -229.467179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.467179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.467179 (E_RNA) where: Base-Base interactions energy: -135.057 where: short stacking energy: -62.863 Base-Backbone interact. energy: 0.609 local terms energy: -95.018913 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -18.218 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: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -136.781890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.781890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.781890 (E_RNA) where: Base-Base interactions energy: -60.940 where: short stacking energy: -54.590 Base-Backbone interact. energy: 1.763 local terms energy: -77.604310 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -136.231210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.231210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.231210 (E_RNA) where: Base-Base interactions energy: -58.133 where: short stacking energy: -51.832 Base-Backbone interact. energy: 0.439 local terms energy: -78.537021 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -109.210431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.210431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.210431 (E_RNA) where: Base-Base interactions energy: -36.134 where: short stacking energy: -29.078 Base-Backbone interact. energy: 1.451 local terms energy: -74.527241 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -2.647 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: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -108.599911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.599911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.599911 (E_RNA) where: Base-Base interactions energy: -46.304 where: short stacking energy: -42.206 Base-Backbone interact. energy: -0.374 local terms energy: -61.921582 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -389.116216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.116216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.116216 (E_RNA) where: Base-Base interactions energy: -267.678 where: short stacking energy: -119.328 Base-Backbone interact. energy: -0.004 local terms energy: -121.433591 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -15.635 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: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -347.555845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.555845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.555845 (E_RNA) where: Base-Base interactions energy: -240.274 where: short stacking energy: -99.066 Base-Backbone interact. energy: -0.187 local terms energy: -107.094411 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -25.875 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: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -324.804901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.804901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.804901 (E_RNA) where: Base-Base interactions energy: -207.635 where: short stacking energy: -98.201 Base-Backbone interact. energy: -1.215 local terms energy: -115.955463 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -347.716907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.716907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.716907 (E_RNA) where: Base-Base interactions energy: -243.447 where: short stacking energy: -105.125 Base-Backbone interact. energy: -0.002 local terms energy: -104.267626 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -34.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -317.204989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.204989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.204989 (E_RNA) where: Base-Base interactions energy: -212.894 where: short stacking energy: -85.778 Base-Backbone interact. energy: -0.963 local terms energy: -103.347752 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -232.710861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.710861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.710861 (E_RNA) where: Base-Base interactions energy: -136.717 where: short stacking energy: -65.389 Base-Backbone interact. energy: -0.317 local terms energy: -95.676813 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -147.624956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.624956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.624956 (E_RNA) where: Base-Base interactions energy: -68.263 where: short stacking energy: -43.184 Base-Backbone interact. energy: -0.456 local terms energy: -78.906145 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -116.056776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.056776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.056776 (E_RNA) where: Base-Base interactions energy: -36.703 where: short stacking energy: -36.579 Base-Backbone interact. energy: -0.171 local terms energy: -79.182909 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -112.115357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.115357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.115357 (E_RNA) where: Base-Base interactions energy: -38.256 where: short stacking energy: -30.642 Base-Backbone interact. energy: -0.452 local terms energy: -73.408043 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.436 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: 48 Temperature: 1.350000 Total energy: -107.748209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.748209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.748209 (E_RNA) where: Base-Base interactions energy: -49.695 where: short stacking energy: -42.245 Base-Backbone interact. energy: 0.143 local terms energy: -58.196847 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -2.118 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -399.476449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.476449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.476449 (E_RNA) where: Base-Base interactions energy: -275.038 where: short stacking energy: -126.401 Base-Backbone interact. energy: -0.478 local terms energy: -123.960408 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -346.936036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.936036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.936036 (E_RNA) where: Base-Base interactions energy: -240.341 where: short stacking energy: -96.818 Base-Backbone interact. energy: -0.343 local terms energy: -106.251630 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -25.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -319.570863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.570863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.570863 (E_RNA) where: Base-Base interactions energy: -215.373 where: short stacking energy: -95.798 Base-Backbone interact. energy: -1.159 local terms energy: -103.038893 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -347.806479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.806479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.806479 (E_RNA) where: Base-Base interactions energy: -239.402 where: short stacking energy: -92.696 Base-Backbone interact. energy: -0.355 local terms energy: -108.049122 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -332.785763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.785763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.785763 (E_RNA) where: Base-Base interactions energy: -227.452 where: short stacking energy: -96.181 Base-Backbone interact. energy: 0.047 local terms energy: -105.380085 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -223.330952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.330952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.330952 (E_RNA) where: Base-Base interactions energy: -140.567 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.477 local terms energy: -82.286840 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -10.106 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -157.498418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.498418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.498418 (E_RNA) where: Base-Base interactions energy: -86.483 where: short stacking energy: -36.601 Base-Backbone interact. energy: -1.519 local terms energy: -69.495943 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -2.458 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: 49 Temperature: 1.250000 Total energy: -115.747105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.747105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.747105 (E_RNA) where: Base-Base interactions energy: -60.259 where: short stacking energy: -39.126 Base-Backbone interact. energy: -0.579 local terms energy: -54.908986 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: 2.525 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -124.916438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.916438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.916438 (E_RNA) where: Base-Base interactions energy: -58.164 where: short stacking energy: -39.232 Base-Backbone interact. energy: 0.085 local terms energy: -66.838293 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: 1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -124.418903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.418903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.418903 (E_RNA) where: Base-Base interactions energy: -61.862 where: short stacking energy: -27.873 Base-Backbone interact. energy: -0.479 local terms energy: -62.077712 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -0.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -392.245807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.245807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.245807 (E_RNA) where: Base-Base interactions energy: -263.128 where: short stacking energy: -121.361 Base-Backbone interact. energy: -0.007 local terms energy: -129.111403 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -35.174 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: 50 Temperature: 0.950000 Total energy: -330.498553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.498553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.498553 (E_RNA) where: Base-Base interactions energy: -220.292 where: short stacking energy: -83.168 Base-Backbone interact. energy: -0.155 local terms energy: -110.052124 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -351.557497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.557497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.557497 (E_RNA) where: Base-Base interactions energy: -238.020 where: short stacking energy: -91.605 Base-Backbone interact. energy: -0.319 local terms energy: -113.218035 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -27.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -318.684468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.684468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.684468 (E_RNA) where: Base-Base interactions energy: -213.572 where: short stacking energy: -110.510 Base-Backbone interact. energy: -0.244 local terms energy: -104.868478 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.919 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: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -334.099523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.099523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.099523 (E_RNA) where: Base-Base interactions energy: -224.848 where: short stacking energy: -90.428 Base-Backbone interact. energy: -0.746 local terms energy: -108.505091 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -30.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -220.885182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.885182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.885182 (E_RNA) where: Base-Base interactions energy: -131.451 where: short stacking energy: -79.497 Base-Backbone interact. energy: -0.106 local terms energy: -89.328643 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -135.084701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.084701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.084701 (E_RNA) where: Base-Base interactions energy: -52.953 where: short stacking energy: -47.525 Base-Backbone interact. energy: -0.229 local terms energy: -81.902168 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -8.823 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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -123.506512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.506512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.506512 (E_RNA) where: Base-Base interactions energy: -48.591 where: short stacking energy: -45.983 Base-Backbone interact. energy: -0.503 local terms energy: -74.412729 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -109.670580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.670580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.670580 (E_RNA) where: Base-Base interactions energy: -34.051 where: short stacking energy: -25.971 Base-Backbone interact. energy: 0.138 local terms energy: -75.758342 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -6.787 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: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -106.631846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.631846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.631846 (E_RNA) where: Base-Base interactions energy: -29.438 where: short stacking energy: -28.919 Base-Backbone interact. energy: -0.451 local terms energy: -76.742649 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -403.160387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.160387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.160387 (E_RNA) where: Base-Base interactions energy: -277.485 where: short stacking energy: -125.480 Base-Backbone interact. energy: 0.346 local terms energy: -126.021443 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -382.412571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.412571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.412571 (E_RNA) where: Base-Base interactions energy: -262.929 where: short stacking energy: -108.558 Base-Backbone interact. energy: -0.160 local terms energy: -119.323759 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -34.599 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: 3, replica: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -331.997710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.997710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.997710 (E_RNA) where: Base-Base interactions energy: -229.627 where: short stacking energy: -91.749 Base-Backbone interact. energy: -0.327 local terms energy: -102.043724 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -15.948 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: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -306.826284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.826284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.826284 (E_RNA) where: Base-Base interactions energy: -192.967 where: short stacking energy: -95.396 Base-Backbone interact. energy: -0.990 local terms energy: -112.869276 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -299.868156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.868156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.868156 (E_RNA) where: Base-Base interactions energy: -195.534 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.413 local terms energy: -103.920568 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -214.276836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.276836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.276836 (E_RNA) where: Base-Base interactions energy: -125.402 where: short stacking energy: -70.699 Base-Backbone interact. energy: -0.466 local terms energy: -88.408921 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -12.764 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: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -125.444891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.444891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.444891 (E_RNA) where: Base-Base interactions energy: -52.873 where: short stacking energy: -43.166 Base-Backbone interact. energy: -0.247 local terms energy: -72.324999 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -9.329 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: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -131.504681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.504681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.504681 (E_RNA) where: Base-Base interactions energy: -62.393 where: short stacking energy: -43.500 Base-Backbone interact. energy: -0.684 local terms energy: -68.427611 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -148.599330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.599330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.599330 (E_RNA) where: Base-Base interactions energy: -75.635 where: short stacking energy: -38.539 Base-Backbone interact. energy: -0.630 local terms energy: -72.334505 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -12.482 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: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -116.011486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.011486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.011486 (E_RNA) where: Base-Base interactions energy: -38.488 where: short stacking energy: -23.072 Base-Backbone interact. energy: -0.883 local terms energy: -76.641037 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -392.381801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.381801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.381801 (E_RNA) where: Base-Base interactions energy: -264.552 where: short stacking energy: -119.390 Base-Backbone interact. energy: -0.086 local terms energy: -127.744059 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -382.054758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.054758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.054758 (E_RNA) where: Base-Base interactions energy: -261.804 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.058 local terms energy: -120.193605 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -33.397 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: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -336.570321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.570321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.570321 (E_RNA) where: Base-Base interactions energy: -223.847 where: short stacking energy: -99.877 Base-Backbone interact. energy: 2.554 local terms energy: -115.277270 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -30.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -297.137946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.137946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.137946 (E_RNA) where: Base-Base interactions energy: -187.761 where: short stacking energy: -99.837 Base-Backbone interact. energy: 0.205 local terms energy: -109.581791 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -328.211128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.211128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.211128 (E_RNA) where: Base-Base interactions energy: -226.164 where: short stacking energy: -107.864 Base-Backbone interact. energy: -0.044 local terms energy: -102.003151 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -212.290406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.290406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.290406 (E_RNA) where: Base-Base interactions energy: -120.735 where: short stacking energy: -68.012 Base-Backbone interact. energy: 0.978 local terms energy: -92.533603 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -10.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -131.309126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.309126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.309126 (E_RNA) where: Base-Base interactions energy: -57.237 where: short stacking energy: -44.296 Base-Backbone interact. energy: 0.912 local terms energy: -74.983501 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -116.336523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.336523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.336523 (E_RNA) where: Base-Base interactions energy: -48.013 where: short stacking energy: -47.908 Base-Backbone interact. energy: 0.269 local terms energy: -68.592298 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -5.109 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: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -118.353599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.353599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.353599 (E_RNA) where: Base-Base interactions energy: -43.859 where: short stacking energy: -24.689 Base-Backbone interact. energy: 0.273 local terms energy: -74.768223 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: 4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -106.483396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.483396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.483396 (E_RNA) where: Base-Base interactions energy: -38.996 where: short stacking energy: -29.531 Base-Backbone interact. energy: 0.956 local terms energy: -68.443744 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -398.679224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.679224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.679224 (E_RNA) where: Base-Base interactions energy: -271.336 where: short stacking energy: -119.742 Base-Backbone interact. energy: -0.569 local terms energy: -126.773610 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -38.602 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: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -391.401760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.401760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.401760 (E_RNA) where: Base-Base interactions energy: -267.561 where: short stacking energy: -121.078 Base-Backbone interact. energy: 0.426 local terms energy: -124.266230 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -39.067 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: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -346.474900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.474900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.474900 (E_RNA) where: Base-Base interactions energy: -231.797 where: short stacking energy: -101.318 Base-Backbone interact. energy: -0.216 local terms energy: -114.461949 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -31.342 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: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -335.150153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.150153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.150153 (E_RNA) where: Base-Base interactions energy: -218.239 where: short stacking energy: -83.483 Base-Backbone interact. energy: 0.480 local terms energy: -117.391029 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -278.404729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.404729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.404729 (E_RNA) where: Base-Base interactions energy: -184.692 where: short stacking energy: -75.848 Base-Backbone interact. energy: 0.052 local terms energy: -93.765007 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -204.920951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.920951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.920951 (E_RNA) where: Base-Base interactions energy: -122.651 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.447 local terms energy: -81.823064 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -142.754028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.754028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.754028 (E_RNA) where: Base-Base interactions energy: -71.757 where: short stacking energy: -49.444 Base-Backbone interact. energy: 0.823 local terms energy: -71.820471 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -123.022502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.022502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.022502 (E_RNA) where: Base-Base interactions energy: -49.863 where: short stacking energy: -45.766 Base-Backbone interact. energy: 1.284 local terms energy: -74.443648 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -7.944 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: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -111.537572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.537572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.537572 (E_RNA) where: Base-Base interactions energy: -47.337 where: short stacking energy: -30.799 Base-Backbone interact. energy: 0.452 local terms energy: -64.652466 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: 2.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -116.333376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.333376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.333376 (E_RNA) where: Base-Base interactions energy: -40.122 where: short stacking energy: -37.112 Base-Backbone interact. energy: 1.025 local terms energy: -77.236467 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -7.711 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: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -392.476008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.476008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.476008 (E_RNA) where: Base-Base interactions energy: -265.534 where: short stacking energy: -121.441 Base-Backbone interact. energy: -0.004 local terms energy: -126.938298 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -381.103922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.103922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.103922 (E_RNA) where: Base-Base interactions energy: -257.351 where: short stacking energy: -113.935 Base-Backbone interact. energy: -0.006 local terms energy: -123.747489 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -374.987298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.987298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.987298 (E_RNA) where: Base-Base interactions energy: -259.186 where: short stacking energy: -119.012 Base-Backbone interact. energy: -0.298 local terms energy: -115.502938 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -344.351253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.351253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.351253 (E_RNA) where: Base-Base interactions energy: -240.051 where: short stacking energy: -91.510 Base-Backbone interact. energy: -0.022 local terms energy: -104.279095 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -250.500179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.500179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.500179 (E_RNA) where: Base-Base interactions energy: -158.920 where: short stacking energy: -73.912 Base-Backbone interact. energy: -0.520 local terms energy: -91.060305 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -216.940056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.940056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.940056 (E_RNA) where: Base-Base interactions energy: -127.408 where: short stacking energy: -55.564 Base-Backbone interact. energy: -0.717 local terms energy: -88.814330 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -186.151089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.151089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.151089 (E_RNA) where: Base-Base interactions energy: -109.724 where: short stacking energy: -54.280 Base-Backbone interact. energy: -0.577 local terms energy: -75.850373 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -124.671226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.671226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.671226 (E_RNA) where: Base-Base interactions energy: -45.571 where: short stacking energy: -45.571 Base-Backbone interact. energy: -0.255 local terms energy: -78.845425 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -129.389589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.389589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.389589 (E_RNA) where: Base-Base interactions energy: -50.429 where: short stacking energy: -50.429 Base-Backbone interact. energy: -0.209 local terms energy: -78.751266 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -8.075 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: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -119.050429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.050429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.050429 (E_RNA) where: Base-Base interactions energy: -51.188 where: short stacking energy: -49.519 Base-Backbone interact. energy: -0.107 local terms energy: -67.754901 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -1.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -404.485031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.485031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.485031 (E_RNA) where: Base-Base interactions energy: -274.431 where: short stacking energy: -128.427 Base-Backbone interact. energy: 0.103 local terms energy: -130.157099 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -381.097938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.097938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.097938 (E_RNA) where: Base-Base interactions energy: -263.504 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.002 local terms energy: -117.591669 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -377.578353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.578353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.578353 (E_RNA) where: Base-Base interactions energy: -260.101 where: short stacking energy: -113.741 Base-Backbone interact. energy: -0.023 local terms energy: -117.454916 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -351.553683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.553683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.553683 (E_RNA) where: Base-Base interactions energy: -235.979 where: short stacking energy: -98.969 Base-Backbone interact. energy: -0.092 local terms energy: -115.483254 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -29.472 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -242.919430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.919430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.919430 (E_RNA) where: Base-Base interactions energy: -150.551 where: short stacking energy: -66.547 Base-Backbone interact. energy: 1.987 local terms energy: -94.355693 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -19.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -225.323173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.323173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.323173 (E_RNA) where: Base-Base interactions energy: -134.802 where: short stacking energy: -69.124 Base-Backbone interact. energy: -0.299 local terms energy: -90.222714 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -190.760972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.760972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.760972 (E_RNA) where: Base-Base interactions energy: -104.863 where: short stacking energy: -58.155 Base-Backbone interact. energy: -0.025 local terms energy: -85.872273 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -119.566201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.566201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.566201 (E_RNA) where: Base-Base interactions energy: -49.819 where: short stacking energy: -41.619 Base-Backbone interact. energy: -0.438 local terms energy: -69.308569 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -106.618223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.618223 (E_RNA) where: Base-Base interactions energy: -31.960 where: short stacking energy: -23.558 Base-Backbone interact. energy: -0.196 local terms energy: -74.462160 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -121.832090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.832090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.832090 (E_RNA) where: Base-Base interactions energy: -49.818 where: short stacking energy: -44.386 Base-Backbone interact. energy: 0.638 local terms energy: -72.651424 where: bonds (distance) C4'-P energy: -14.005 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -396.555836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.555836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.555836 (E_RNA) where: Base-Base interactions energy: -278.716 where: short stacking energy: -124.546 Base-Backbone interact. energy: 0.579 local terms energy: -118.419647 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -381.511406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.511406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.511406 (E_RNA) where: Base-Base interactions energy: -257.373 where: short stacking energy: -117.913 Base-Backbone interact. energy: -0.001 local terms energy: -124.136883 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -385.626823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.626823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.626823 (E_RNA) where: Base-Base interactions energy: -259.643 where: short stacking energy: -124.382 Base-Backbone interact. energy: -0.037 local terms energy: -125.947748 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -38.433 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -330.029396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.029396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.029396 (E_RNA) where: Base-Base interactions energy: -216.515 where: short stacking energy: -87.513 Base-Backbone interact. energy: -0.104 local terms energy: -113.410455 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -236.501545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.501545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.501545 (E_RNA) where: Base-Base interactions energy: -136.983 where: short stacking energy: -76.776 Base-Backbone interact. energy: -0.114 local terms energy: -99.405298 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -21.849 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: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -242.017765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.017765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.017765 (E_RNA) where: Base-Base interactions energy: -141.707 where: short stacking energy: -84.156 Base-Backbone interact. energy: 0.597 local terms energy: -100.908183 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -26.599 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -210.904539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.904539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.904539 (E_RNA) where: Base-Base interactions energy: -118.090 where: short stacking energy: -71.143 Base-Backbone interact. energy: -0.103 local terms energy: -92.711125 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -18.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -136.975471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.975471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.975471 (E_RNA) where: Base-Base interactions energy: -48.086 where: short stacking energy: -44.531 Base-Backbone interact. energy: -0.466 local terms energy: -88.423433 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -126.690861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.690861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.690861 (E_RNA) where: Base-Base interactions energy: -56.471 where: short stacking energy: -39.321 Base-Backbone interact. energy: 1.281 local terms energy: -71.500229 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -14.881 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -113.367428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.367428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.367428 (E_RNA) where: Base-Base interactions energy: -44.290 where: short stacking energy: -44.224 Base-Backbone interact. energy: -0.146 local terms energy: -68.931641 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -395.999614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.999614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.999614 (E_RNA) where: Base-Base interactions energy: -269.722 where: short stacking energy: -113.835 Base-Backbone interact. energy: 1.471 local terms energy: -127.748671 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -34.629 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: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -385.477880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.477880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.477880 (E_RNA) where: Base-Base interactions energy: -257.369 where: short stacking energy: -110.795 Base-Backbone interact. energy: -0.106 local terms energy: -128.002944 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -20.423 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -373.006192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.006192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.006192 (E_RNA) where: Base-Base interactions energy: -247.592 where: short stacking energy: -112.368 Base-Backbone interact. energy: -0.856 local terms energy: -124.558142 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -17.581 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -317.895918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.895918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.895918 (E_RNA) where: Base-Base interactions energy: -208.277 where: short stacking energy: -88.911 Base-Backbone interact. energy: -1.774 local terms energy: -107.844687 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -213.854797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.854797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.854797 (E_RNA) where: Base-Base interactions energy: -114.016 where: short stacking energy: -57.388 Base-Backbone interact. energy: -0.253 local terms energy: -99.585799 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -12.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -211.703349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.703349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.703349 (E_RNA) where: Base-Base interactions energy: -129.464 where: short stacking energy: -60.711 Base-Backbone interact. energy: -1.566 local terms energy: -80.673246 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -9.947 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -233.011067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.011067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.011067 (E_RNA) where: Base-Base interactions energy: -142.021 where: short stacking energy: -71.581 Base-Backbone interact. energy: 0.350 local terms energy: -91.340160 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -124.842469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.842469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.842469 (E_RNA) where: Base-Base interactions energy: -57.734 where: short stacking energy: -51.469 Base-Backbone interact. energy: -0.084 local terms energy: -67.023868 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -109.441129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.441129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.441129 (E_RNA) where: Base-Base interactions energy: -43.807 where: short stacking energy: -24.867 Base-Backbone interact. energy: -1.991 local terms energy: -63.644015 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: 9.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -103.456795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.456795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.456795 (E_RNA) where: Base-Base interactions energy: -39.069 where: short stacking energy: -37.009 Base-Backbone interact. energy: -0.194 local terms energy: -64.193841 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: 1.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -392.507028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.507028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.507028 (E_RNA) where: Base-Base interactions energy: -269.673 where: short stacking energy: -114.805 Base-Backbone interact. energy: 1.671 local terms energy: -124.504828 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -388.573769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.573769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.573769 (E_RNA) where: Base-Base interactions energy: -261.718 where: short stacking energy: -123.535 Base-Backbone interact. energy: -0.001 local terms energy: -126.855349 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -381.258100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.258100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.258100 (E_RNA) where: Base-Base interactions energy: -262.647 where: short stacking energy: -119.347 Base-Backbone interact. energy: -0.004 local terms energy: -118.606556 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -313.057174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.057174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.057174 (E_RNA) where: Base-Base interactions energy: -208.913 where: short stacking energy: -92.732 Base-Backbone interact. energy: -0.018 local terms energy: -104.126392 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -260.761727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.761727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.761727 (E_RNA) where: Base-Base interactions energy: -154.927 where: short stacking energy: -85.021 Base-Backbone interact. energy: 0.621 local terms energy: -106.455022 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -23.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -217.807713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.807713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.807713 (E_RNA) where: Base-Base interactions energy: -117.230 where: short stacking energy: -84.303 Base-Backbone interact. energy: -0.199 local terms energy: -100.379181 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -25.473 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -128.514406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.514406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.514406 (E_RNA) where: Base-Base interactions energy: -63.314 where: short stacking energy: -47.488 Base-Backbone interact. energy: 3.379 local terms energy: -68.578939 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -6.605 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: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -194.951562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.951562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.951562 (E_RNA) where: Base-Base interactions energy: -117.812 where: short stacking energy: -59.353 Base-Backbone interact. energy: -0.466 local terms energy: -76.673637 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -9.195 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: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -122.581589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.581589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.581589 (E_RNA) where: Base-Base interactions energy: -57.909 where: short stacking energy: -44.970 Base-Backbone interact. energy: -0.353 local terms energy: -64.319877 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -9.798 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: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -103.789036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.789036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.789036 (E_RNA) where: Base-Base interactions energy: -35.752 where: short stacking energy: -32.554 Base-Backbone interact. energy: -0.197 local terms energy: -67.839122 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -3.186 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: 59 Temperature: 0.900000 Total energy: -393.141250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.141250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.141250 (E_RNA) where: Base-Base interactions energy: -263.025 where: short stacking energy: -124.038 Base-Backbone interact. energy: -0.923 local terms energy: -129.193373 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -17.121 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: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -379.621631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.621631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.621631 (E_RNA) where: Base-Base interactions energy: -256.032 where: short stacking energy: -119.449 Base-Backbone interact. energy: -0.281 local terms energy: -123.309356 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -380.443829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.443829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.443829 (E_RNA) where: Base-Base interactions energy: -263.308 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.281 local terms energy: -116.854410 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -320.836684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.836684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.836684 (E_RNA) where: Base-Base interactions energy: -215.402 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.131 local terms energy: -105.304292 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -259.139105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.139105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.139105 (E_RNA) where: Base-Base interactions energy: -164.509 where: short stacking energy: -72.771 Base-Backbone interact. energy: -0.642 local terms energy: -93.987966 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -14.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -216.330816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.330816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.330816 (E_RNA) where: Base-Base interactions energy: -120.785 where: short stacking energy: -67.490 Base-Backbone interact. energy: -0.022 local terms energy: -95.523845 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -128.401308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.401308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.401308 (E_RNA) where: Base-Base interactions energy: -50.403 where: short stacking energy: -37.968 Base-Backbone interact. energy: -0.303 local terms energy: -77.695366 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -0.881 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: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -190.939581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.939581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.939581 (E_RNA) where: Base-Base interactions energy: -105.814 where: short stacking energy: -64.304 Base-Backbone interact. energy: -0.955 local terms energy: -84.170552 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -11.907 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: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -117.754289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.754289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.754289 (E_RNA) where: Base-Base interactions energy: -46.944 where: short stacking energy: -41.992 Base-Backbone interact. energy: -0.551 local terms energy: -70.259339 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -9.716 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: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -112.803031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.803031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.803031 (E_RNA) where: Base-Base interactions energy: -39.922 where: short stacking energy: -39.922 Base-Backbone interact. energy: -0.341 local terms energy: -72.540193 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -18.221 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -6.550 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: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -378.378707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.378707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.378707 (E_RNA) where: Base-Base interactions energy: -262.320 where: short stacking energy: -110.726 Base-Backbone interact. energy: -0.099 local terms energy: -115.959092 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -387.357984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.357984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.357984 (E_RNA) where: Base-Base interactions energy: -261.603 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.135 local terms energy: -125.619896 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -374.104006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.104006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.104006 (E_RNA) where: Base-Base interactions energy: -259.680 where: short stacking energy: -115.008 Base-Backbone interact. energy: -0.001 local terms energy: -114.423055 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -34.845 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -308.623579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.623579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.623579 (E_RNA) where: Base-Base interactions energy: -202.847 where: short stacking energy: -88.018 Base-Backbone interact. energy: -0.132 local terms energy: -105.644348 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -24.732 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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -279.546574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.546574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.546574 (E_RNA) where: Base-Base interactions energy: -174.196 where: short stacking energy: -80.333 Base-Backbone interact. energy: -0.006 local terms energy: -105.344400 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -15.186 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: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -206.722493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.722493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.722493 (E_RNA) where: Base-Base interactions energy: -121.317 where: short stacking energy: -58.142 Base-Backbone interact. energy: -0.301 local terms energy: -85.104005 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -180.446043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.446043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.446043 (E_RNA) where: Base-Base interactions energy: -85.790 where: short stacking energy: -49.878 Base-Backbone interact. energy: -0.406 local terms energy: -94.250227 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -112.210352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.210352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.210352 (E_RNA) where: Base-Base interactions energy: -37.823 where: short stacking energy: -33.672 Base-Backbone interact. energy: -0.313 local terms energy: -74.074087 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -114.913763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.913763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.913763 (E_RNA) where: Base-Base interactions energy: -45.017 where: short stacking energy: -38.799 Base-Backbone interact. energy: -0.214 local terms energy: -69.682652 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -104.684689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.684689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.684689 (E_RNA) where: Base-Base interactions energy: -41.541 where: short stacking energy: -37.623 Base-Backbone interact. energy: 0.791 local terms energy: -63.934971 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -9.342 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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -386.793894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.793894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.793894 (E_RNA) where: Base-Base interactions energy: -257.917 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.048 local terms energy: -128.828038 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -385.892439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.892439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.892439 (E_RNA) where: Base-Base interactions energy: -264.801 where: short stacking energy: -120.878 Base-Backbone interact. energy: -0.030 local terms energy: -121.061303 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -370.246765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.246765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.246765 (E_RNA) where: Base-Base interactions energy: -250.717 where: short stacking energy: -103.709 Base-Backbone interact. energy: -1.785 local terms energy: -117.744288 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -311.253568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.253568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.253568 (E_RNA) where: Base-Base interactions energy: -210.356 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.302 local terms energy: -100.596241 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -26.875 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -323.180999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.180999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.180999 (E_RNA) where: Base-Base interactions energy: -210.674 where: short stacking energy: -95.415 Base-Backbone interact. energy: -0.323 local terms energy: -112.184271 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -30.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -213.885123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.885123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.885123 (E_RNA) where: Base-Base interactions energy: -121.258 where: short stacking energy: -69.316 Base-Backbone interact. energy: -0.373 local terms energy: -92.253935 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -11.947 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: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -212.069088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.069088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.069088 (E_RNA) where: Base-Base interactions energy: -114.068 where: short stacking energy: -76.622 Base-Backbone interact. energy: -0.158 local terms energy: -97.842985 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -20.655 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: 61 Temperature: 1.250000 Total energy: -114.856482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.856482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.856482 (E_RNA) where: Base-Base interactions energy: -35.259 where: short stacking energy: -27.660 Base-Backbone interact. energy: -0.311 local terms energy: -79.285774 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -15.154 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -112.318537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.318537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.318537 (E_RNA) where: Base-Base interactions energy: -32.411 where: short stacking energy: -32.411 Base-Backbone interact. energy: -0.212 local terms energy: -79.696075 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -109.741144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.741144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.741144 (E_RNA) where: Base-Base interactions energy: -36.773 where: short stacking energy: -36.764 Base-Backbone interact. energy: -1.387 local terms energy: -71.581320 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -12.316 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: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -392.630334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.630334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.630334 (E_RNA) where: Base-Base interactions energy: -267.105 where: short stacking energy: -119.178 Base-Backbone interact. energy: -0.581 local terms energy: -124.944482 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -390.157920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.157920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.157920 (E_RNA) where: Base-Base interactions energy: -260.130 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.480 local terms energy: -129.548315 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -382.750919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.750919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.750919 (E_RNA) where: Base-Base interactions energy: -255.293 where: short stacking energy: -106.917 Base-Backbone interact. energy: -0.565 local terms energy: -126.893495 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -32.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -319.775483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.775483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.775483 (E_RNA) where: Base-Base interactions energy: -214.159 where: short stacking energy: -98.844 Base-Backbone interact. energy: -0.800 local terms energy: -104.815786 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -27.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -324.422411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.422411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.422411 (E_RNA) where: Base-Base interactions energy: -210.508 where: short stacking energy: -91.597 Base-Backbone interact. energy: -0.279 local terms energy: -113.635097 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -197.430315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.430315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.430315 (E_RNA) where: Base-Base interactions energy: -101.768 where: short stacking energy: -50.583 Base-Backbone interact. energy: -0.630 local terms energy: -95.032438 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -171.432184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.432184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.432184 (E_RNA) where: Base-Base interactions energy: -101.757 where: short stacking energy: -52.969 Base-Backbone interact. energy: 1.796 local terms energy: -71.471883 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -114.551824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.551824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.551824 (E_RNA) where: Base-Base interactions energy: -46.891 where: short stacking energy: -35.907 Base-Backbone interact. energy: -1.281 local terms energy: -66.379680 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -129.956717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.956717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.956717 (E_RNA) where: Base-Base interactions energy: -40.740 where: short stacking energy: -39.221 Base-Backbone interact. energy: -0.461 local terms energy: -88.755159 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -6.417 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: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -96.899017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.899017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.899017 (E_RNA) where: Base-Base interactions energy: -38.276 where: short stacking energy: -34.411 Base-Backbone interact. energy: -0.534 local terms energy: -58.088142 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -4.866 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: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -393.088125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.088125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.088125 (E_RNA) where: Base-Base interactions energy: -271.736 where: short stacking energy: -125.778 Base-Backbone interact. energy: -0.011 local terms energy: -121.340993 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -381.202058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.202058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.202058 (E_RNA) where: Base-Base interactions energy: -263.404 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.072 local terms energy: -117.725967 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -382.165594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.165594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.165594 (E_RNA) where: Base-Base interactions energy: -266.525 where: short stacking energy: -119.933 Base-Backbone interact. energy: -0.501 local terms energy: -115.139056 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -315.793246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.793246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.793246 (E_RNA) where: Base-Base interactions energy: -204.095 where: short stacking energy: -93.458 Base-Backbone interact. energy: -0.212 local terms energy: -111.486420 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -27.097 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: 63 Temperature: 1.100000 Total energy: -324.492753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.492753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.492753 (E_RNA) where: Base-Base interactions energy: -218.702 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.643 local terms energy: -105.148162 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -213.551108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.551108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.551108 (E_RNA) where: Base-Base interactions energy: -114.293 where: short stacking energy: -61.230 Base-Backbone interact. energy: -0.377 local terms energy: -98.881001 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -165.963163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.963163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.963163 (E_RNA) where: Base-Base interactions energy: -91.326 where: short stacking energy: -52.391 Base-Backbone interact. energy: -0.503 local terms energy: -74.134172 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -2.603 tors. eta vs tors. theta energy: -3.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -121.774379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.774379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.774379 (E_RNA) where: Base-Base interactions energy: -41.317 where: short stacking energy: -39.946 Base-Backbone interact. energy: 1.248 local terms energy: -81.704625 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -111.282472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.282472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.282472 (E_RNA) where: Base-Base interactions energy: -40.534 where: short stacking energy: -32.524 Base-Backbone interact. energy: -1.092 local terms energy: -69.656466 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: 2.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -109.250042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.250042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.250042 (E_RNA) where: Base-Base interactions energy: -31.115 where: short stacking energy: -21.712 Base-Backbone interact. energy: -0.877 local terms energy: -77.258195 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -0.409 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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -392.215647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.215647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.215647 (E_RNA) where: Base-Base interactions energy: -262.723 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.023 local terms energy: -129.469843 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -37.816 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: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -392.769520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.769520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.769520 (E_RNA) where: Base-Base interactions energy: -270.942 where: short stacking energy: -129.534 Base-Backbone interact. energy: -0.289 local terms energy: -121.538845 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -35.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -373.551590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.551590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.551590 (E_RNA) where: Base-Base interactions energy: -256.173 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.621 local terms energy: -116.758014 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -31.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -328.603677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.603677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.603677 (E_RNA) where: Base-Base interactions energy: -216.013 where: short stacking energy: -94.951 Base-Backbone interact. energy: -0.783 local terms energy: -111.807754 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -14.888 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: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -329.705738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.705738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.705738 (E_RNA) where: Base-Base interactions energy: -219.550 where: short stacking energy: -100.422 Base-Backbone interact. energy: -0.899 local terms energy: -109.257134 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -201.058086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.058086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.058086 (E_RNA) where: Base-Base interactions energy: -106.414 where: short stacking energy: -58.507 Base-Backbone interact. energy: -0.524 local terms energy: -94.119848 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -16.279 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: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -124.144224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.144224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.144224 (E_RNA) where: Base-Base interactions energy: -59.931 where: short stacking energy: -37.846 Base-Backbone interact. energy: -0.046 local terms energy: -64.166920 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -112.757685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.757685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.757685 (E_RNA) where: Base-Base interactions energy: -36.821 where: short stacking energy: -36.212 Base-Backbone interact. energy: -0.381 local terms energy: -75.555412 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -151.191772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.191772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.191772 (E_RNA) where: Base-Base interactions energy: -80.821 where: short stacking energy: -43.150 Base-Backbone interact. energy: -0.447 local terms energy: -69.924462 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -125.288273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.288273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.288273 (E_RNA) where: Base-Base interactions energy: -67.957 where: short stacking energy: -37.539 Base-Backbone interact. energy: -0.075 local terms energy: -57.257036 where: bonds (distance) C4'-P energy: -9.736 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -4.906 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: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -390.920273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.920273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.920273 (E_RNA) where: Base-Base interactions energy: -265.177 where: short stacking energy: -118.049 Base-Backbone interact. energy: -0.576 local terms energy: -125.167036 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -389.583284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.583284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.583284 (E_RNA) where: Base-Base interactions energy: -256.767 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.050 local terms energy: -132.766173 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -376.891040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.891040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.891040 (E_RNA) where: Base-Base interactions energy: -249.813 where: short stacking energy: -107.479 Base-Backbone interact. energy: -0.338 local terms energy: -126.740192 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -321.996642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.996642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.996642 (E_RNA) where: Base-Base interactions energy: -211.315 where: short stacking energy: -86.293 Base-Backbone interact. energy: 0.233 local terms energy: -110.914958 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -310.957841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.957841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.957841 (E_RNA) where: Base-Base interactions energy: -199.234 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.452 local terms energy: -111.271325 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -27.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -219.958862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.958862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.958862 (E_RNA) where: Base-Base interactions energy: -116.405 where: short stacking energy: -67.212 Base-Backbone interact. energy: -0.126 local terms energy: -103.427229 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -132.707117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.707117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.707117 (E_RNA) where: Base-Base interactions energy: -48.361 where: short stacking energy: -45.475 Base-Backbone interact. energy: 0.889 local terms energy: -85.235262 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -164.992832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.992832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.992832 (E_RNA) where: Base-Base interactions energy: -93.901 where: short stacking energy: -41.903 Base-Backbone interact. energy: -0.188 local terms energy: -70.903937 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -124.501983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.501983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.501983 (E_RNA) where: Base-Base interactions energy: -51.001 where: short stacking energy: -44.959 Base-Backbone interact. energy: 0.927 local terms energy: -74.427774 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -3.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -112.667767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.667767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.667767 (E_RNA) where: Base-Base interactions energy: -46.810 where: short stacking energy: -46.810 Base-Backbone interact. energy: -0.150 local terms energy: -65.707821 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -404.608976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.608976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.608976 (E_RNA) where: Base-Base interactions energy: -281.947 where: short stacking energy: -126.034 Base-Backbone interact. energy: 0.129 local terms energy: -122.790827 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -17.499 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: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -389.913969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.913969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.913969 (E_RNA) where: Base-Base interactions energy: -271.172 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.050 local terms energy: -118.692030 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -378.021192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.021192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.021192 (E_RNA) where: Base-Base interactions energy: -256.251 where: short stacking energy: -114.201 Base-Backbone interact. energy: -0.137 local terms energy: -121.633269 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -372.189953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.189953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.189953 (E_RNA) where: Base-Base interactions energy: -257.078 where: short stacking energy: -102.497 Base-Backbone interact. energy: 1.189 local terms energy: -116.300906 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -319.264185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.264185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.264185 (E_RNA) where: Base-Base interactions energy: -223.229 where: short stacking energy: -93.082 Base-Backbone interact. energy: -0.113 local terms energy: -95.921542 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -209.442561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.442561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.442561 (E_RNA) where: Base-Base interactions energy: -118.928 where: short stacking energy: -64.304 Base-Backbone interact. energy: -0.805 local terms energy: -89.709992 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -14.705 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: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -145.460208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.460208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.460208 (E_RNA) where: Base-Base interactions energy: -67.261 where: short stacking energy: -40.753 Base-Backbone interact. energy: -0.758 local terms energy: -77.440943 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -6.387 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: 66 Temperature: 1.250000 Total energy: -122.642157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.642157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.642157 (E_RNA) where: Base-Base interactions energy: -58.750 where: short stacking energy: -40.336 Base-Backbone interact. energy: 0.975 local terms energy: -64.867351 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -110.074075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.074075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.074075 (E_RNA) where: Base-Base interactions energy: -36.114 where: short stacking energy: -33.634 Base-Backbone interact. energy: -0.682 local terms energy: -73.278510 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: 0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -103.606595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.606595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.606595 (E_RNA) where: Base-Base interactions energy: -37.413 where: short stacking energy: -32.664 Base-Backbone interact. energy: 0.344 local terms energy: -66.536958 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: 4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -393.134002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.134002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.134002 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -119.270 Base-Backbone interact. energy: -0.014 local terms energy: -127.078365 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -382.704653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.704653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.704653 (E_RNA) where: Base-Base interactions energy: -255.020 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.568 local terms energy: -127.116736 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -366.620835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.620835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.620835 (E_RNA) where: Base-Base interactions energy: -250.194 where: short stacking energy: -112.518 Base-Backbone interact. energy: -0.002 local terms energy: -116.425299 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -386.476243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.476243 (E_RNA) where: Base-Base interactions energy: -261.590 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.117 local terms energy: -124.769133 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -18.187 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: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -310.689382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.689382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.689382 (E_RNA) where: Base-Base interactions energy: -209.067 where: short stacking energy: -84.687 Base-Backbone interact. energy: -0.034 local terms energy: -101.588121 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -23.622 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: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -193.723181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.723181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.723181 (E_RNA) where: Base-Base interactions energy: -101.037 where: short stacking energy: -54.312 Base-Backbone interact. energy: -0.617 local terms energy: -92.069940 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -14.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -136.875751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.875751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.875751 (E_RNA) where: Base-Base interactions energy: -58.474 where: short stacking energy: -55.990 Base-Backbone interact. energy: -0.314 local terms energy: -78.087650 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -152.424103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.424103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.424103 (E_RNA) where: Base-Base interactions energy: -61.147 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.459 local terms energy: -90.818862 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -111.623957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623957 (E_RNA) where: Base-Base interactions energy: -35.940 where: short stacking energy: -30.862 Base-Backbone interact. energy: -0.240 local terms energy: -75.444012 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -5.230 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -125.962694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.962694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.962694 (E_RNA) where: Base-Base interactions energy: -60.869 where: short stacking energy: -27.299 Base-Backbone interact. energy: -0.241 local terms energy: -64.852614 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -387.296234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.296234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.296234 (E_RNA) where: Base-Base interactions energy: -272.510 where: short stacking energy: -125.272 Base-Backbone interact. energy: 0.345 local terms energy: -115.131064 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -387.935351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.935351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.935351 (E_RNA) where: Base-Base interactions energy: -268.210 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.002 local terms energy: -119.722907 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -378.004182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.004182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.004182 (E_RNA) where: Base-Base interactions energy: -258.249 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.443 local terms energy: -119.312596 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -368.055438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.055438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.055438 (E_RNA) where: Base-Base interactions energy: -247.185 where: short stacking energy: -112.248 Base-Backbone interact. energy: -0.087 local terms energy: -120.783241 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -34.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -309.973307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.973307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.973307 (E_RNA) where: Base-Base interactions energy: -203.421 where: short stacking energy: -89.949 Base-Backbone interact. energy: -0.225 local terms energy: -106.326887 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -26.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -185.925622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.925622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.925622 (E_RNA) where: Base-Base interactions energy: -105.412 where: short stacking energy: -51.971 Base-Backbone interact. energy: 0.314 local terms energy: -80.827796 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -145.245370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.245370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.245370 (E_RNA) where: Base-Base interactions energy: -68.271 where: short stacking energy: -46.449 Base-Backbone interact. energy: -0.407 local terms energy: -76.567681 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -115.591322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.591322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.591322 (E_RNA) where: Base-Base interactions energy: -52.007 where: short stacking energy: -34.110 Base-Backbone interact. energy: -0.195 local terms energy: -63.389840 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: 1.529 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: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -109.720075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.720075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.720075 (E_RNA) where: Base-Base interactions energy: -39.885 where: short stacking energy: -33.521 Base-Backbone interact. energy: -0.179 local terms energy: -69.655859 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: 1.339 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: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -101.067636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.067636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.067636 (E_RNA) where: Base-Base interactions energy: -46.714 where: short stacking energy: -24.547 Base-Backbone interact. energy: -0.875 local terms energy: -53.478805 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: 9.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -378.747147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.747147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.747147 (E_RNA) where: Base-Base interactions energy: -255.744 where: short stacking energy: -104.096 Base-Backbone interact. energy: -0.073 local terms energy: -122.929912 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -393.869416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.869416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.869416 (E_RNA) where: Base-Base interactions energy: -262.826 where: short stacking energy: -118.349 Base-Backbone interact. energy: -1.397 local terms energy: -129.646559 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -376.648141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.648141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.648141 (E_RNA) where: Base-Base interactions energy: -250.637 where: short stacking energy: -113.012 Base-Backbone interact. energy: -0.165 local terms energy: -125.845579 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -368.823294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.823294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.823294 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -109.123 Base-Backbone interact. energy: -0.006 local terms energy: -123.952081 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -19.566 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -297.988798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.988798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.988798 (E_RNA) where: Base-Base interactions energy: -193.540 where: short stacking energy: -93.372 Base-Backbone interact. energy: -0.392 local terms energy: -104.057175 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -24.497 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -192.057623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.057623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.057623 (E_RNA) where: Base-Base interactions energy: -109.207 where: short stacking energy: -61.845 Base-Backbone interact. energy: 0.292 local terms energy: -83.142260 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -13.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -169.834821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.834821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.834821 (E_RNA) where: Base-Base interactions energy: -83.133 where: short stacking energy: -44.209 Base-Backbone interact. energy: -1.057 local terms energy: -85.645616 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -124.777247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.777247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.777247 (E_RNA) where: Base-Base interactions energy: -51.973 where: short stacking energy: -38.710 Base-Backbone interact. energy: -0.350 local terms energy: -72.454366 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -118.439430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.439430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.439430 (E_RNA) where: Base-Base interactions energy: -39.705 where: short stacking energy: -34.227 Base-Backbone interact. energy: -0.517 local terms energy: -78.217162 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -105.086814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.086814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.086814 (E_RNA) where: Base-Base interactions energy: -37.374 where: short stacking energy: -29.884 Base-Backbone interact. energy: -0.573 local terms energy: -67.139468 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -400.188327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.188327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.188327 (E_RNA) where: Base-Base interactions energy: -271.619 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.010 local terms energy: -128.559936 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -382.018534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.018534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.018534 (E_RNA) where: Base-Base interactions energy: -257.779 where: short stacking energy: -116.451 Base-Backbone interact. energy: -0.003 local terms energy: -124.235679 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -21.491 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: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -369.328607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.328607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.328607 (E_RNA) where: Base-Base interactions energy: -242.841 where: short stacking energy: -108.935 Base-Backbone interact. energy: -0.453 local terms energy: -126.035290 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -373.716071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.716071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.716071 (E_RNA) where: Base-Base interactions energy: -252.169 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.083 local terms energy: -121.464831 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -32.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -306.015530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.015530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.015530 (E_RNA) where: Base-Base interactions energy: -206.229 where: short stacking energy: -86.543 Base-Backbone interact. energy: -0.296 local terms energy: -99.490216 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -205.342106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.342106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.342106 (E_RNA) where: Base-Base interactions energy: -118.381 where: short stacking energy: -73.708 Base-Backbone interact. energy: -0.082 local terms energy: -86.880017 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -12.836 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: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -127.964589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.964589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.964589 (E_RNA) where: Base-Base interactions energy: -43.882 where: short stacking energy: -35.196 Base-Backbone interact. energy: -0.285 local terms energy: -83.797559 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -4.715 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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -131.031387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.031387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.031387 (E_RNA) where: Base-Base interactions energy: -49.637 where: short stacking energy: -38.415 Base-Backbone interact. energy: -0.057 local terms energy: -81.337221 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -119.027392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.027392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.027392 (E_RNA) where: Base-Base interactions energy: -39.163 where: short stacking energy: -39.263 Base-Backbone interact. energy: -0.136 local terms energy: -79.727873 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -13.877 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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -112.197161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.197161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.197161 (E_RNA) where: Base-Base interactions energy: -40.697 where: short stacking energy: -33.817 Base-Backbone interact. energy: -0.100 local terms energy: -71.399902 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -15.632 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: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -390.194330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.194330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.194330 (E_RNA) where: Base-Base interactions energy: -266.548 where: short stacking energy: -120.548 Base-Backbone interact. energy: -1.242 local terms energy: -122.404086 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -388.102729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.102729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.102729 (E_RNA) where: Base-Base interactions energy: -255.799 where: short stacking energy: -112.298 Base-Backbone interact. energy: 0.482 local terms energy: -132.785009 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -20.386 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: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -364.611953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.611953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.611953 (E_RNA) where: Base-Base interactions energy: -246.942 where: short stacking energy: -111.368 Base-Backbone interact. energy: -0.023 local terms energy: -117.646813 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -340.580528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.580528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.580528 (E_RNA) where: Base-Base interactions energy: -225.687 where: short stacking energy: -96.298 Base-Backbone interact. energy: 0.235 local terms energy: -115.128496 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -28.237 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: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -329.228637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.228637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.228637 (E_RNA) where: Base-Base interactions energy: -229.902 where: short stacking energy: -99.156 Base-Backbone interact. energy: 0.940 local terms energy: -100.266575 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -196.525651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.525651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.525651 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -48.790 Base-Backbone interact. energy: -0.254 local terms energy: -85.669002 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -8.494 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: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -125.084906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.084906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.084906 (E_RNA) where: Base-Base interactions energy: -51.767 where: short stacking energy: -43.075 Base-Backbone interact. energy: 0.399 local terms energy: -73.716999 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -5.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -141.576022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.576022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.576022 (E_RNA) where: Base-Base interactions energy: -58.464 where: short stacking energy: -47.562 Base-Backbone interact. energy: -0.188 local terms energy: -82.924342 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -4.101 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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -119.317703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.317703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.317703 (E_RNA) where: Base-Base interactions energy: -36.786 where: short stacking energy: -35.125 Base-Backbone interact. energy: -0.274 local terms energy: -82.257313 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -109.658285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.658285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.658285 (E_RNA) where: Base-Base interactions energy: -39.065 where: short stacking energy: -39.065 Base-Backbone interact. energy: -0.346 local terms energy: -70.247917 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: 1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -402.105623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.105623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.105623 (E_RNA) where: Base-Base interactions energy: -273.607 where: short stacking energy: -127.620 Base-Backbone interact. energy: -0.170 local terms energy: -128.329053 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -381.852034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.852034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.852034 (E_RNA) where: Base-Base interactions energy: -257.260 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.840 local terms energy: -123.751546 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -19.509 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -374.971466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.971466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.971466 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -110.794 Base-Backbone interact. energy: -0.007 local terms energy: -113.366656 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -357.305691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.305691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.305691 (E_RNA) where: Base-Base interactions energy: -242.408 where: short stacking energy: -106.639 Base-Backbone interact. energy: -0.846 local terms energy: -114.052286 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -311.548430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.548430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.548430 (E_RNA) where: Base-Base interactions energy: -198.371 where: short stacking energy: -90.935 Base-Backbone interact. energy: -0.986 local terms energy: -112.191037 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -207.880879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.880879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.880879 (E_RNA) where: Base-Base interactions energy: -120.603 where: short stacking energy: -71.348 Base-Backbone interact. energy: -0.380 local terms energy: -86.897496 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -15.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -133.830948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.830948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.830948 (E_RNA) where: Base-Base interactions energy: -53.388 where: short stacking energy: -41.028 Base-Backbone interact. energy: -0.972 local terms energy: -79.470461 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -112.508643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.508643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.508643 (E_RNA) where: Base-Base interactions energy: -40.418 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.936 local terms energy: -71.155312 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -9.939 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -3.175 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: 72 Temperature: 1.300000 Total energy: -106.931146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.931146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.931146 (E_RNA) where: Base-Base interactions energy: -37.155 where: short stacking energy: -34.026 Base-Backbone interact. energy: -0.458 local terms energy: -69.317887 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: 0.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -106.046709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.046709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.046709 (E_RNA) where: Base-Base interactions energy: -40.164 where: short stacking energy: -38.923 Base-Backbone interact. energy: -1.427 local terms energy: -64.456129 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: 1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -394.542482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.542482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.542482 (E_RNA) where: Base-Base interactions energy: -269.724 where: short stacking energy: -125.071 Base-Backbone interact. energy: -0.044 local terms energy: -124.775200 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -392.432605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.432605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.432605 (E_RNA) where: Base-Base interactions energy: -267.874 where: short stacking energy: -116.404 Base-Backbone interact. energy: -0.352 local terms energy: -124.206145 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -374.557315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.557315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.557315 (E_RNA) where: Base-Base interactions energy: -253.279 where: short stacking energy: -116.736 Base-Backbone interact. energy: -0.607 local terms energy: -120.672117 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -366.656296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.656296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.656296 (E_RNA) where: Base-Base interactions energy: -253.831 where: short stacking energy: -109.464 Base-Backbone interact. energy: -0.770 local terms energy: -112.055203 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -310.664271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.664271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.664271 (E_RNA) where: Base-Base interactions energy: -197.521 where: short stacking energy: -89.052 Base-Backbone interact. energy: -0.174 local terms energy: -112.969588 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -217.937065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.937065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.937065 (E_RNA) where: Base-Base interactions energy: -129.933 where: short stacking energy: -57.793 Base-Backbone interact. energy: -0.170 local terms energy: -87.833873 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -12.030 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: 10 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -134.406642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.406642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.406642 (E_RNA) where: Base-Base interactions energy: -65.616 where: short stacking energy: -61.793 Base-Backbone interact. energy: -0.340 local terms energy: -68.450886 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -14.778 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -126.207151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.207151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.207151 (E_RNA) where: Base-Base interactions energy: -48.656 where: short stacking energy: -43.550 Base-Backbone interact. energy: 0.365 local terms energy: -77.916992 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -14.542 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: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -103.761903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.761903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.761903 (E_RNA) where: Base-Base interactions energy: -38.064 where: short stacking energy: -16.918 Base-Backbone interact. energy: -0.290 local terms energy: -65.407680 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: 4.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -106.775766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.775766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.775766 (E_RNA) where: Base-Base interactions energy: -35.747 where: short stacking energy: -32.142 Base-Backbone interact. energy: -0.200 local terms energy: -70.828260 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -3.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -394.541852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.541852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.541852 (E_RNA) where: Base-Base interactions energy: -266.977 where: short stacking energy: -122.423 Base-Backbone interact. energy: 0.594 local terms energy: -128.159289 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -385.164888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.164888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.164888 (E_RNA) where: Base-Base interactions energy: -259.562 where: short stacking energy: -111.811 Base-Backbone interact. energy: -1.091 local terms energy: -124.511730 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -19.170 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: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -372.333175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.333175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.333175 (E_RNA) where: Base-Base interactions energy: -250.297 where: short stacking energy: -108.226 Base-Backbone interact. energy: -0.004 local terms energy: -122.031885 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -370.000304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.000304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.000304 (E_RNA) where: Base-Base interactions energy: -249.236 where: short stacking energy: -114.371 Base-Backbone interact. energy: -0.361 local terms energy: -120.403446 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -310.949930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.949930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.949930 (E_RNA) where: Base-Base interactions energy: -202.272 where: short stacking energy: -82.994 Base-Backbone interact. energy: -0.150 local terms energy: -108.527371 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -17.796 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -202.153826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.153826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.153826 (E_RNA) where: Base-Base interactions energy: -117.201 where: short stacking energy: -68.785 Base-Backbone interact. energy: -0.427 local terms energy: -84.526072 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -14.093 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: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -128.932876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.932876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.932876 (E_RNA) where: Base-Base interactions energy: -53.313 where: short stacking energy: -44.133 Base-Backbone interact. energy: -0.120 local terms energy: -75.499925 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -4.870 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: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -132.493178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.493178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.493178 (E_RNA) where: Base-Base interactions energy: -48.745 where: short stacking energy: -45.518 Base-Backbone interact. energy: -0.322 local terms energy: -83.426789 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -15.747 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: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -113.378708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.378708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.378708 (E_RNA) where: Base-Base interactions energy: -36.388 where: short stacking energy: -30.213 Base-Backbone interact. energy: 0.947 local terms energy: -77.937895 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -11.529 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -112.901061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.901061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.901061 (E_RNA) where: Base-Base interactions energy: -48.134 where: short stacking energy: -33.794 Base-Backbone interact. energy: 2.337 local terms energy: -67.103363 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -390.863532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.863532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.863532 (E_RNA) where: Base-Base interactions energy: -267.971 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.563 local terms energy: -122.329761 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -386.788421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.788421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.788421 (E_RNA) where: Base-Base interactions energy: -267.610 where: short stacking energy: -119.044 Base-Backbone interact. energy: -1.498 local terms energy: -117.680256 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -12.417 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: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -384.733328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.733328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.733328 (E_RNA) where: Base-Base interactions energy: -264.495 where: short stacking energy: -117.744 Base-Backbone interact. energy: -0.303 local terms energy: -119.935371 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -367.895413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.895413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.895413 (E_RNA) where: Base-Base interactions energy: -253.972 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.274 local terms energy: -113.649531 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -34.358 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: 75 Temperature: 1.100000 Total energy: -299.948102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.948102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.948102 (E_RNA) where: Base-Base interactions energy: -203.370 where: short stacking energy: -78.832 Base-Backbone interact. energy: -0.079 local terms energy: -96.499228 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -200.667906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.667906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.667906 (E_RNA) where: Base-Base interactions energy: -105.005 where: short stacking energy: -50.542 Base-Backbone interact. energy: 0.050 local terms energy: -95.713471 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -17.975 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: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -138.164817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.164817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.164817 (E_RNA) where: Base-Base interactions energy: -49.007 where: short stacking energy: -48.462 Base-Backbone interact. energy: 0.538 local terms energy: -89.696440 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -8.748 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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -123.709120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.709120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.709120 (E_RNA) where: Base-Base interactions energy: -42.014 where: short stacking energy: -42.014 Base-Backbone interact. energy: 0.274 local terms energy: -81.969642 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -108.264919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.264919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.264919 (E_RNA) where: Base-Base interactions energy: -51.054 where: short stacking energy: -48.373 Base-Backbone interact. energy: 0.517 local terms energy: -57.728078 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -14.894 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: 75 Temperature: 1.350000 Total energy: -119.994331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.994331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.994331 (E_RNA) where: Base-Base interactions energy: -59.300 where: short stacking energy: -38.499 Base-Backbone interact. energy: -0.403 local terms energy: -60.291367 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: 6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -398.186622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.186622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.186622 (E_RNA) where: Base-Base interactions energy: -273.914 where: short stacking energy: -127.473 Base-Backbone interact. energy: 0.267 local terms energy: -124.539384 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -37.638 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: 76 Temperature: 0.950000 Total energy: -378.675743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.675743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.675743 (E_RNA) where: Base-Base interactions energy: -256.370 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.047 local terms energy: -122.259011 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -371.615794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.615794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.615794 (E_RNA) where: Base-Base interactions energy: -251.264 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.033 local terms energy: -120.318537 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -367.822789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.822789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.822789 (E_RNA) where: Base-Base interactions energy: -250.033 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.163 local terms energy: -117.627193 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -294.963492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.963492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.963492 (E_RNA) where: Base-Base interactions energy: -188.196 where: short stacking energy: -72.183 Base-Backbone interact. energy: -0.607 local terms energy: -106.160460 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -19.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -207.143800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.143800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.143800 (E_RNA) where: Base-Base interactions energy: -113.389 where: short stacking energy: -64.955 Base-Backbone interact. energy: -0.728 local terms energy: -93.026345 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -155.725427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.725427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.725427 (E_RNA) where: Base-Base interactions energy: -72.959 where: short stacking energy: -52.460 Base-Backbone interact. energy: -0.363 local terms energy: -82.403460 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -8.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -109.148313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.148313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.148313 (E_RNA) where: Base-Base interactions energy: -43.034 where: short stacking energy: -26.387 Base-Backbone interact. energy: -1.240 local terms energy: -64.873568 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.373 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: 76 Temperature: 1.300000 Total energy: -117.485267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.485267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.485267 (E_RNA) where: Base-Base interactions energy: -45.933 where: short stacking energy: -38.652 Base-Backbone interact. energy: -0.483 local terms energy: -71.069262 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -5.727 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: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -114.486673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.486673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.486673 (E_RNA) where: Base-Base interactions energy: -39.361 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.625 local terms energy: -74.501247 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -403.485973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.485973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.485973 (E_RNA) where: Base-Base interactions energy: -271.958 where: short stacking energy: -126.066 Base-Backbone interact. energy: -0.053 local terms energy: -131.475753 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -20.081 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -394.922164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.922164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.922164 (E_RNA) where: Base-Base interactions energy: -264.894 where: short stacking energy: -110.212 Base-Backbone interact. energy: -0.280 local terms energy: -129.748139 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -367.186711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.186711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.186711 (E_RNA) where: Base-Base interactions energy: -255.405 where: short stacking energy: -111.261 Base-Backbone interact. energy: -0.001 local terms energy: -111.780643 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -371.077456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.077456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.077456 (E_RNA) where: Base-Base interactions energy: -246.417 where: short stacking energy: -114.234 Base-Backbone interact. energy: -0.316 local terms energy: -124.344710 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -292.257045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.257045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.257045 (E_RNA) where: Base-Base interactions energy: -191.735 where: short stacking energy: -82.000 Base-Backbone interact. energy: -0.843 local terms energy: -99.678529 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -22.767 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: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -204.776455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.776455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.776455 (E_RNA) where: Base-Base interactions energy: -111.339 where: short stacking energy: -70.388 Base-Backbone interact. energy: -0.150 local terms energy: -93.288179 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -123.200357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.200357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.200357 (E_RNA) where: Base-Base interactions energy: -51.611 where: short stacking energy: -36.604 Base-Backbone interact. energy: -0.630 local terms energy: -70.959679 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -128.369325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.369325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.369325 (E_RNA) where: Base-Base interactions energy: -56.019 where: short stacking energy: -40.918 Base-Backbone interact. energy: -0.499 local terms energy: -71.851417 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -114.135956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.135956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.135956 (E_RNA) where: Base-Base interactions energy: -40.763 where: short stacking energy: -33.611 Base-Backbone interact. energy: 0.873 local terms energy: -74.245755 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -113.757789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.757789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.757789 (E_RNA) where: Base-Base interactions energy: -38.356 where: short stacking energy: -32.121 Base-Backbone interact. energy: -0.437 local terms energy: -74.964981 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -393.984468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.984468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.984468 (E_RNA) where: Base-Base interactions energy: -258.347 where: short stacking energy: -118.832 Base-Backbone interact. energy: -0.007 local terms energy: -135.629878 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -387.325428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.325428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.325428 (E_RNA) where: Base-Base interactions energy: -268.963 where: short stacking energy: -117.042 Base-Backbone interact. energy: -0.000 local terms energy: -118.361776 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -380.163943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.163943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.163943 (E_RNA) where: Base-Base interactions energy: -255.709 where: short stacking energy: -109.748 Base-Backbone interact. energy: -0.023 local terms energy: -124.431538 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -360.586072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.586072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.586072 (E_RNA) where: Base-Base interactions energy: -250.066 where: short stacking energy: -110.356 Base-Backbone interact. energy: -0.322 local terms energy: -110.197919 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -294.946574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.946574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.946574 (E_RNA) where: Base-Base interactions energy: -197.663 where: short stacking energy: -84.936 Base-Backbone interact. energy: 2.363 local terms energy: -99.646638 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -198.645663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.645663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.645663 (E_RNA) where: Base-Base interactions energy: -115.092 where: short stacking energy: -60.496 Base-Backbone interact. energy: -0.193 local terms energy: -83.360301 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -154.183382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.183382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.183382 (E_RNA) where: Base-Base interactions energy: -72.122 where: short stacking energy: -60.564 Base-Backbone interact. energy: -0.057 local terms energy: -82.004001 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -123.388422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.388422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.388422 (E_RNA) where: Base-Base interactions energy: -58.645 where: short stacking energy: -50.605 Base-Backbone interact. energy: 0.989 local terms energy: -65.732163 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -12.324 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -123.995922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.995922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.995922 (E_RNA) where: Base-Base interactions energy: -54.372 where: short stacking energy: -38.691 Base-Backbone interact. energy: -0.690 local terms energy: -68.933759 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -105.287664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.287664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.287664 (E_RNA) where: Base-Base interactions energy: -39.275 where: short stacking energy: -39.275 Base-Backbone interact. energy: -0.570 local terms energy: -65.442809 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -392.455881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.455881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.455881 (E_RNA) where: Base-Base interactions energy: -266.401 where: short stacking energy: -124.837 Base-Backbone interact. energy: 1.532 local terms energy: -127.586262 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -386.423594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.423594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.423594 (E_RNA) where: Base-Base interactions energy: -265.406 where: short stacking energy: -110.123 Base-Backbone interact. energy: -0.013 local terms energy: -121.004978 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -381.419087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.419087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.419087 (E_RNA) where: Base-Base interactions energy: -259.986 where: short stacking energy: -115.538 Base-Backbone interact. energy: -0.754 local terms energy: -120.679042 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -371.530585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.530585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.530585 (E_RNA) where: Base-Base interactions energy: -250.959 where: short stacking energy: -114.871 Base-Backbone interact. energy: 0.189 local terms energy: -120.760367 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -35.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -307.504004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.504004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.504004 (E_RNA) where: Base-Base interactions energy: -206.616 where: short stacking energy: -94.865 Base-Backbone interact. energy: -1.054 local terms energy: -99.833977 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -204.388986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.388986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.388986 (E_RNA) where: Base-Base interactions energy: -118.769 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.230 local terms energy: -85.390277 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -16.324 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -142.555797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.555797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.555797 (E_RNA) where: Base-Base interactions energy: -57.368 where: short stacking energy: -45.508 Base-Backbone interact. energy: -0.257 local terms energy: -84.930805 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -10.860 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -120.858127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.858127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.858127 (E_RNA) where: Base-Base interactions energy: -44.615 where: short stacking energy: -39.228 Base-Backbone interact. energy: 0.593 local terms energy: -76.836304 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -2.485 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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -114.484610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.484610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.484610 (E_RNA) where: Base-Base interactions energy: -35.425 where: short stacking energy: -28.800 Base-Backbone interact. energy: 1.527 local terms energy: -80.586568 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -108.741406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.741406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.741406 (E_RNA) where: Base-Base interactions energy: -44.756 where: short stacking energy: -31.282 Base-Backbone interact. energy: 0.296 local terms energy: -64.281101 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -8.353 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: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -390.481393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.481393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.481393 (E_RNA) where: Base-Base interactions energy: -265.603 where: short stacking energy: -107.155 Base-Backbone interact. energy: -0.078 local terms energy: -124.800656 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.336 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -384.436649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.436649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.436649 (E_RNA) where: Base-Base interactions energy: -259.344 where: short stacking energy: -120.654 Base-Backbone interact. energy: -0.730 local terms energy: -124.362654 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -380.046853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.046853 (E_RNA) where: Base-Base interactions energy: -258.867 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.366 local terms energy: -120.813888 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -35.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -368.577654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.577654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.577654 (E_RNA) where: Base-Base interactions energy: -246.602 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.493 local terms energy: -121.482141 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -305.232673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.232673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.232673 (E_RNA) where: Base-Base interactions energy: -201.196 where: short stacking energy: -87.279 Base-Backbone interact. energy: -1.232 local terms energy: -102.805592 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -234.555840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.555840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.555840 (E_RNA) where: Base-Base interactions energy: -141.065 where: short stacking energy: -66.605 Base-Backbone interact. energy: -0.912 local terms energy: -92.579024 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -139.072445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.072445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.072445 (E_RNA) where: Base-Base interactions energy: -56.557 where: short stacking energy: -52.318 Base-Backbone interact. energy: -0.139 local terms energy: -82.376321 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -10.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -121.752136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.752136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.752136 (E_RNA) where: Base-Base interactions energy: -43.615 where: short stacking energy: -43.815 Base-Backbone interact. energy: -0.255 local terms energy: -77.882461 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -13.986 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: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -106.511711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.511711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.511711 (E_RNA) where: Base-Base interactions energy: -39.727 where: short stacking energy: -36.113 Base-Backbone interact. energy: -0.516 local terms energy: -66.268825 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: 4.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -100.152521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.152521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.152521 (E_RNA) where: Base-Base interactions energy: -31.220 where: short stacking energy: -25.129 Base-Backbone interact. energy: -0.321 local terms energy: -68.611259 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -392.674684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.674684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.674684 (E_RNA) where: Base-Base interactions energy: -262.853 where: short stacking energy: -115.786 Base-Backbone interact. energy: -0.521 local terms energy: -129.300554 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -382.515183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.515183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.515183 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -117.610 Base-Backbone interact. energy: -0.046 local terms energy: -119.215388 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -32.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -376.636021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.636021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.636021 (E_RNA) where: Base-Base interactions energy: -248.866 where: short stacking energy: -113.765 Base-Backbone interact. energy: -0.007 local terms energy: -127.763124 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -368.215526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.215526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.215526 (E_RNA) where: Base-Base interactions energy: -239.223 where: short stacking energy: -112.949 Base-Backbone interact. energy: -0.365 local terms energy: -128.627190 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -317.787070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.787070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.787070 (E_RNA) where: Base-Base interactions energy: -220.419 where: short stacking energy: -94.271 Base-Backbone interact. energy: -1.010 local terms energy: -96.358237 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -220.702771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.702771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.702771 (E_RNA) where: Base-Base interactions energy: -128.121 where: short stacking energy: -62.287 Base-Backbone interact. energy: -0.007 local terms energy: -92.574903 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -11.028 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -173.418514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.418514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.418514 (E_RNA) where: Base-Base interactions energy: -96.359 where: short stacking energy: -48.102 Base-Backbone interact. energy: -0.505 local terms energy: -76.554353 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -9.804 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: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -129.930180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.930180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.930180 (E_RNA) where: Base-Base interactions energy: -54.298 where: short stacking energy: -46.376 Base-Backbone interact. energy: -0.653 local terms energy: -74.979262 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -116.889231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.889231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.889231 (E_RNA) where: Base-Base interactions energy: -39.970 where: short stacking energy: -34.478 Base-Backbone interact. energy: -0.018 local terms energy: -76.901262 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -115.703607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.703607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.703607 (E_RNA) where: Base-Base interactions energy: -46.424 where: short stacking energy: -37.571 Base-Backbone interact. energy: -0.481 local terms energy: -68.798358 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: 1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -385.915362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.915362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.915362 (E_RNA) where: Base-Base interactions energy: -262.503 where: short stacking energy: -120.856 Base-Backbone interact. energy: -0.666 local terms energy: -122.745940 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -34.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -382.687020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.687020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.687020 (E_RNA) where: Base-Base interactions energy: -262.166 where: short stacking energy: -116.694 Base-Backbone interact. energy: -0.375 local terms energy: -120.145784 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -31.967 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: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -382.657613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.657613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.657613 (E_RNA) where: Base-Base interactions energy: -259.396 where: short stacking energy: -109.579 Base-Backbone interact. energy: -0.394 local terms energy: -122.867591 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -368.659715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.659715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.659715 (E_RNA) where: Base-Base interactions energy: -255.364 where: short stacking energy: -117.161 Base-Backbone interact. energy: 0.291 local terms energy: -113.586557 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -329.619462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.619462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.619462 (E_RNA) where: Base-Base interactions energy: -229.859 where: short stacking energy: -92.980 Base-Backbone interact. energy: -0.673 local terms energy: -99.087480 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -30.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -207.540324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.540324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.540324 (E_RNA) where: Base-Base interactions energy: -122.851 where: short stacking energy: -76.746 Base-Backbone interact. energy: -0.101 local terms energy: -84.588233 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -11.036 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: 7, replica: 6 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -222.144876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.144876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.144876 (E_RNA) where: Base-Base interactions energy: -127.739 where: short stacking energy: -67.510 Base-Backbone interact. energy: -0.342 local terms energy: -94.063336 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -17.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -111.586289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.586289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.586289 (E_RNA) where: Base-Base interactions energy: -42.532 where: short stacking energy: -28.698 Base-Backbone interact. energy: -1.523 local terms energy: -67.531261 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: 5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -106.784780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.784780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.784780 (E_RNA) where: Base-Base interactions energy: -35.636 where: short stacking energy: -25.033 Base-Backbone interact. energy: 1.444 local terms energy: -72.593102 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -101.453349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.453349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.453349 (E_RNA) where: Base-Base interactions energy: -44.780 where: short stacking energy: -37.030 Base-Backbone interact. energy: 1.640 local terms energy: -58.313893 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: 0.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -394.928754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.928754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.928754 (E_RNA) where: Base-Base interactions energy: -271.342 where: short stacking energy: -121.060 Base-Backbone interact. energy: -0.036 local terms energy: -123.551215 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -388.914890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.914890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.914890 (E_RNA) where: Base-Base interactions energy: -276.264 where: short stacking energy: -127.354 Base-Backbone interact. energy: -0.487 local terms energy: -112.164157 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -384.090721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.090721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.090721 (E_RNA) where: Base-Base interactions energy: -262.242 where: short stacking energy: -115.569 Base-Backbone interact. energy: -0.804 local terms energy: -121.044618 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -17.361 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: 83 Temperature: 1.050000 Total energy: -364.192567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.192567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.192567 (E_RNA) where: Base-Base interactions energy: -249.856 where: short stacking energy: -112.886 Base-Backbone interact. energy: -0.427 local terms energy: -113.909188 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -14.822 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: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -323.877579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.877579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.877579 (E_RNA) where: Base-Base interactions energy: -220.742 where: short stacking energy: -81.138 Base-Backbone interact. energy: -0.124 local terms energy: -103.011519 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -210.729488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.729488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.729488 (E_RNA) where: Base-Base interactions energy: -118.885 where: short stacking energy: -62.819 Base-Backbone interact. energy: -0.055 local terms energy: -91.789248 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -210.203685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.203685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.203685 (E_RNA) where: Base-Base interactions energy: -108.488 where: short stacking energy: -64.987 Base-Backbone interact. energy: -0.184 local terms energy: -101.531694 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -16.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -148.643355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.643355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.643355 (E_RNA) where: Base-Base interactions energy: -73.768 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.132 local terms energy: -74.743481 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -12.524 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: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -121.272801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.272801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.272801 (E_RNA) where: Base-Base interactions energy: -43.590 where: short stacking energy: -31.823 Base-Backbone interact. energy: 2.288 local terms energy: -79.970596 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -104.514601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.514601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.514601 (E_RNA) where: Base-Base interactions energy: -30.654 where: short stacking energy: -17.725 Base-Backbone interact. energy: -0.460 local terms energy: -73.400319 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -11.001 flat angles P-C4'-P energy: -13.427 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: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -393.194761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.194761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.194761 (E_RNA) where: Base-Base interactions energy: -266.585 where: short stacking energy: -119.101 Base-Backbone interact. energy: -0.003 local terms energy: -126.606717 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -389.089582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.089582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.089582 (E_RNA) where: Base-Base interactions energy: -257.257 where: short stacking energy: -116.098 Base-Backbone interact. energy: -0.066 local terms energy: -131.766550 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -368.142113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.142113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.142113 (E_RNA) where: Base-Base interactions energy: -247.132 where: short stacking energy: -108.713 Base-Backbone interact. energy: -0.001 local terms energy: -121.009276 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -34.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -365.244314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.244314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.244314 (E_RNA) where: Base-Base interactions energy: -248.540 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.038 local terms energy: -116.666337 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -15.115 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: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -331.044099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.044099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.044099 (E_RNA) where: Base-Base interactions energy: -215.574 where: short stacking energy: -89.069 Base-Backbone interact. energy: -0.242 local terms energy: -115.228537 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -234.236254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.236254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.236254 (E_RNA) where: Base-Base interactions energy: -136.194 where: short stacking energy: -61.658 Base-Backbone interact. energy: -0.344 local terms energy: -97.698283 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -234.793741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.793741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.793741 (E_RNA) where: Base-Base interactions energy: -136.997 where: short stacking energy: -70.251 Base-Backbone interact. energy: -0.336 local terms energy: -97.461065 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -119.297076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.297076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.297076 (E_RNA) where: Base-Base interactions energy: -45.650 where: short stacking energy: -31.797 Base-Backbone interact. energy: -0.592 local terms energy: -73.055367 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -3.980 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -126.929801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.929801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.929801 (E_RNA) where: Base-Base interactions energy: -55.607 where: short stacking energy: -40.471 Base-Backbone interact. energy: -0.260 local terms energy: -71.062370 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -6.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -106.282943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.282943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.282943 (E_RNA) where: Base-Base interactions energy: -51.282 where: short stacking energy: -22.225 Base-Backbone interact. energy: -0.245 local terms energy: -54.755351 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -6.627 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: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -392.682070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.682070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.682070 (E_RNA) where: Base-Base interactions energy: -265.038 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.047 local terms energy: -127.597532 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -391.114038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.114038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.114038 (E_RNA) where: Base-Base interactions energy: -257.774 where: short stacking energy: -116.280 Base-Backbone interact. energy: -1.386 local terms energy: -131.954964 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -18.805 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: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -379.442518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.442518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.442518 (E_RNA) where: Base-Base interactions energy: -255.048 where: short stacking energy: -112.583 Base-Backbone interact. energy: -0.120 local terms energy: -124.274392 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -351.275510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.275510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.275510 (E_RNA) where: Base-Base interactions energy: -238.621 where: short stacking energy: -102.756 Base-Backbone interact. energy: -0.001 local terms energy: -112.653426 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -370.857762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.857762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.857762 (E_RNA) where: Base-Base interactions energy: -249.690 where: short stacking energy: -112.727 Base-Backbone interact. energy: -0.283 local terms energy: -120.885385 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -12.459 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: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -267.868428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.868428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.868428 (E_RNA) where: Base-Base interactions energy: -177.600 where: short stacking energy: -80.419 Base-Backbone interact. energy: 0.228 local terms energy: -90.496443 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -218.787159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.787159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.787159 (E_RNA) where: Base-Base interactions energy: -131.150 where: short stacking energy: -65.829 Base-Backbone interact. energy: -0.085 local terms energy: -87.551830 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -12.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -136.511211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.511211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.511211 (E_RNA) where: Base-Base interactions energy: -49.939 where: short stacking energy: -45.259 Base-Backbone interact. energy: -1.330 local terms energy: -85.242560 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -107.631351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.631351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.631351 (E_RNA) where: Base-Base interactions energy: -39.161 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.383 local terms energy: -68.086517 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -6.133 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: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -115.779438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.779438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.779438 (E_RNA) where: Base-Base interactions energy: -45.486 where: short stacking energy: -33.963 Base-Backbone interact. energy: -1.038 local terms energy: -69.254728 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -397.596288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.596288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.596288 (E_RNA) where: Base-Base interactions energy: -275.348 where: short stacking energy: -128.747 Base-Backbone interact. energy: -0.298 local terms energy: -121.949583 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -387.420739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.420739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.420739 (E_RNA) where: Base-Base interactions energy: -267.925 where: short stacking energy: -117.094 Base-Backbone interact. energy: -0.737 local terms energy: -118.758704 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -380.236286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.236286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.236286 (E_RNA) where: Base-Base interactions energy: -252.825 where: short stacking energy: -122.583 Base-Backbone interact. energy: -0.577 local terms energy: -126.833703 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -343.061608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.061608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.061608 (E_RNA) where: Base-Base interactions energy: -230.460 where: short stacking energy: -98.685 Base-Backbone interact. energy: -0.002 local terms energy: -112.599962 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -32.539 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: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -357.263636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.263636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.263636 (E_RNA) where: Base-Base interactions energy: -243.150 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.004 local terms energy: -114.109369 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -32.681 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: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -321.824864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.824864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.824864 (E_RNA) where: Base-Base interactions energy: -209.231 where: short stacking energy: -106.865 Base-Backbone interact. energy: -0.307 local terms energy: -112.286608 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -31.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -188.968019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.968019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.968019 (E_RNA) where: Base-Base interactions energy: -110.166 where: short stacking energy: -55.874 Base-Backbone interact. energy: -0.638 local terms energy: -78.163921 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -123.812731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.812731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.812731 (E_RNA) where: Base-Base interactions energy: -55.429 where: short stacking energy: -39.906 Base-Backbone interact. energy: -0.827 local terms energy: -67.556077 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -2.810 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: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -112.040088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.040088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.040088 (E_RNA) where: Base-Base interactions energy: -46.615 where: short stacking energy: -33.384 Base-Backbone interact. energy: -0.108 local terms energy: -65.317247 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -120.789610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.789610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.789610 (E_RNA) where: Base-Base interactions energy: -43.466 where: short stacking energy: -38.196 Base-Backbone interact. energy: -0.161 local terms energy: -77.163380 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -13.483 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -390.927848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.927848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.927848 (E_RNA) where: Base-Base interactions energy: -270.887 where: short stacking energy: -123.851 Base-Backbone interact. energy: -0.457 local terms energy: -119.583801 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -386.160678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.160678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.160678 (E_RNA) where: Base-Base interactions energy: -262.713 where: short stacking energy: -120.892 Base-Backbone interact. energy: -0.003 local terms energy: -123.444971 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -390.292526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.292526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.292526 (E_RNA) where: Base-Base interactions energy: -265.260 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.277 local terms energy: -124.755452 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -372.246488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.246488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.246488 (E_RNA) where: Base-Base interactions energy: -255.766 where: short stacking energy: -115.524 Base-Backbone interact. energy: -0.097 local terms energy: -116.384242 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -335.896689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.896689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.896689 (E_RNA) where: Base-Base interactions energy: -226.129 where: short stacking energy: -85.394 Base-Backbone interact. energy: -0.167 local terms energy: -109.600007 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -312.113730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.113730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.113730 (E_RNA) where: Base-Base interactions energy: -206.547 where: short stacking energy: -95.833 Base-Backbone interact. energy: -0.274 local terms energy: -105.292029 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -220.946655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.946655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.946655 (E_RNA) where: Base-Base interactions energy: -132.765 where: short stacking energy: -66.592 Base-Backbone interact. energy: 0.166 local terms energy: -88.348379 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -127.924098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.924098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.924098 (E_RNA) where: Base-Base interactions energy: -50.932 where: short stacking energy: -42.914 Base-Backbone interact. energy: -0.842 local terms energy: -76.149849 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -124.635079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.635079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.635079 (E_RNA) where: Base-Base interactions energy: -51.042 where: short stacking energy: -31.237 Base-Backbone interact. energy: -0.053 local terms energy: -73.539890 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -12.323 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: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -115.853850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.853850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.853850 (E_RNA) where: Base-Base interactions energy: -50.292 where: short stacking energy: -38.324 Base-Backbone interact. energy: 1.742 local terms energy: -67.303313 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -387.501191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.501191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.501191 (E_RNA) where: Base-Base interactions energy: -263.023 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.003 local terms energy: -124.475673 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -16.226 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -394.713547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.713547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.713547 (E_RNA) where: Base-Base interactions energy: -263.142 where: short stacking energy: -121.316 Base-Backbone interact. energy: 0.302 local terms energy: -131.873289 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -379.461757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.461757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.461757 (E_RNA) where: Base-Base interactions energy: -250.116 where: short stacking energy: -116.892 Base-Backbone interact. energy: -0.999 local terms energy: -128.346529 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -380.975897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.975897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.975897 (E_RNA) where: Base-Base interactions energy: -255.435 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.698 local terms energy: -124.843350 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -34.561 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: 88 Temperature: 1.100000 Total energy: -321.450633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.450633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.450633 (E_RNA) where: Base-Base interactions energy: -207.866 where: short stacking energy: -96.943 Base-Backbone interact. energy: 1.843 local terms energy: -115.427428 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -34.449 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: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -296.299593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.299593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.299593 (E_RNA) where: Base-Base interactions energy: -184.706 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.105 local terms energy: -111.488533 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -21.085 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: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -130.531694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.531694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.531694 (E_RNA) where: Base-Base interactions energy: -62.204 where: short stacking energy: -49.930 Base-Backbone interact. energy: -0.726 local terms energy: -67.601981 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -8.596 tors. eta vs tors. theta energy: -2.832 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: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -186.277223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.277223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.277223 (E_RNA) where: Base-Base interactions energy: -96.995 where: short stacking energy: -54.183 Base-Backbone interact. energy: -0.054 local terms energy: -89.227907 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -18.037 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: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -123.421096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.421096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.421096 (E_RNA) where: Base-Base interactions energy: -46.891 where: short stacking energy: -33.432 Base-Backbone interact. energy: -0.957 local terms energy: -75.572667 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: 2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -123.673673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.673673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.673673 (E_RNA) where: Base-Base interactions energy: -58.305 where: short stacking energy: -45.724 Base-Backbone interact. energy: 2.003 local terms energy: -67.371445 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -1.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -391.485038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.485038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.485038 (E_RNA) where: Base-Base interactions energy: -259.621 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.871 local terms energy: -130.992216 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -386.256488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.256488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.256488 (E_RNA) where: Base-Base interactions energy: -264.448 where: short stacking energy: -116.237 Base-Backbone interact. energy: -0.549 local terms energy: -121.259955 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -36.372 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: 89 Temperature: 1.000000 Total energy: -382.789563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.789563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.789563 (E_RNA) where: Base-Base interactions energy: -258.070 where: short stacking energy: -116.049 Base-Backbone interact. energy: -0.221 local terms energy: -124.498420 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -35.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -367.749116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.749116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.749116 (E_RNA) where: Base-Base interactions energy: -249.260 where: short stacking energy: -105.547 Base-Backbone interact. energy: -0.124 local terms energy: -118.364615 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -334.957609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.957609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.957609 (E_RNA) where: Base-Base interactions energy: -228.523 where: short stacking energy: -91.879 Base-Backbone interact. energy: -0.096 local terms energy: -106.338202 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -27.639 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: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -321.009725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.009725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.009725 (E_RNA) where: Base-Base interactions energy: -224.933 where: short stacking energy: -92.982 Base-Backbone interact. energy: -0.450 local terms energy: -95.626863 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -136.875450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.875450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.875450 (E_RNA) where: Base-Base interactions energy: -61.663 where: short stacking energy: -40.762 Base-Backbone interact. energy: -0.309 local terms energy: -74.902801 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -14.160 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: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -182.502261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.502261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.502261 (E_RNA) where: Base-Base interactions energy: -95.983 where: short stacking energy: -52.530 Base-Backbone interact. energy: -0.566 local terms energy: -85.953266 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -108.780418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.780418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.780418 (E_RNA) where: Base-Base interactions energy: -38.796 where: short stacking energy: -32.602 Base-Backbone interact. energy: -0.287 local terms energy: -69.698093 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -111.347386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.347386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.347386 (E_RNA) where: Base-Base interactions energy: -37.488 where: short stacking energy: -37.588 Base-Backbone interact. energy: -0.172 local terms energy: -73.687083 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -8.455 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: 90 Temperature: 0.900000 Total energy: -388.719185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.719185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.719185 (E_RNA) where: Base-Base interactions energy: -270.310 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.138 local terms energy: -118.271591 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -36.068 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: 90 Temperature: 0.950000 Total energy: -385.511892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.511892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.511892 (E_RNA) where: Base-Base interactions energy: -268.954 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.285 local terms energy: -116.272868 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -382.871560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.871560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.871560 (E_RNA) where: Base-Base interactions energy: -254.183 where: short stacking energy: -106.347 Base-Backbone interact. energy: -0.163 local terms energy: -128.526257 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -361.763758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.763758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.763758 (E_RNA) where: Base-Base interactions energy: -246.847 where: short stacking energy: -106.695 Base-Backbone interact. energy: -0.153 local terms energy: -114.763965 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -367.125346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.125346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.125346 (E_RNA) where: Base-Base interactions energy: -246.874 where: short stacking energy: -111.905 Base-Backbone interact. energy: -0.002 local terms energy: -120.249280 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -330.955271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.955271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.955271 (E_RNA) where: Base-Base interactions energy: -229.179 where: short stacking energy: -91.402 Base-Backbone interact. energy: 0.754 local terms energy: -102.530198 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -29.506 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -197.844746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.844746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.844746 (E_RNA) where: Base-Base interactions energy: -101.776 where: short stacking energy: -52.014 Base-Backbone interact. energy: -1.294 local terms energy: -94.774728 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -17.599 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: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -184.839962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.839962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.839962 (E_RNA) where: Base-Base interactions energy: -111.713 where: short stacking energy: -54.972 Base-Backbone interact. energy: -0.264 local terms energy: -72.862937 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -3.108 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -130.667562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.667562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.667562 (E_RNA) where: Base-Base interactions energy: -55.736 where: short stacking energy: -27.923 Base-Backbone interact. energy: -0.386 local terms energy: -74.545734 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -3.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -110.681364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.681364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.681364 (E_RNA) where: Base-Base interactions energy: -32.214 where: short stacking energy: -27.502 Base-Backbone interact. energy: -0.755 local terms energy: -77.711687 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: 1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -393.996832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.996832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.996832 (E_RNA) where: Base-Base interactions energy: -273.902 where: short stacking energy: -130.594 Base-Backbone interact. energy: -0.200 local terms energy: -119.895167 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -391.821302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.821302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.821302 (E_RNA) where: Base-Base interactions energy: -264.426 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.111 local terms energy: -127.284421 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -376.730981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.730981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.730981 (E_RNA) where: Base-Base interactions energy: -250.841 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.868 local terms energy: -125.021521 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -369.893199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.893199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.893199 (E_RNA) where: Base-Base interactions energy: -246.873 where: short stacking energy: -108.091 Base-Backbone interact. energy: -0.807 local terms energy: -122.213210 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -343.194098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.194098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.194098 (E_RNA) where: Base-Base interactions energy: -236.404 where: short stacking energy: -106.847 Base-Backbone interact. energy: -0.524 local terms energy: -106.266602 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -27.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -304.443259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.443259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.443259 (E_RNA) where: Base-Base interactions energy: -194.290 where: short stacking energy: -92.285 Base-Backbone interact. energy: -0.010 local terms energy: -110.143505 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -211.092616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.092616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.092616 (E_RNA) where: Base-Base interactions energy: -127.218 where: short stacking energy: -73.254 Base-Backbone interact. energy: -1.092 local terms energy: -82.783089 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -12.367 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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -217.239681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.239681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.239681 (E_RNA) where: Base-Base interactions energy: -126.781 where: short stacking energy: -66.804 Base-Backbone interact. energy: -0.186 local terms energy: -90.273160 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -18.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -120.133137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.133137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.133137 (E_RNA) where: Base-Base interactions energy: -59.488 where: short stacking energy: -50.428 Base-Backbone interact. energy: 0.006 local terms energy: -60.651446 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -3.874 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: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -107.717517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.717517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.717517 (E_RNA) where: Base-Base interactions energy: -38.763 where: short stacking energy: -21.573 Base-Backbone interact. energy: -0.272 local terms energy: -68.682266 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: 2.925 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: 92 Temperature: 0.900000 Total energy: -389.946885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.946885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.946885 (E_RNA) where: Base-Base interactions energy: -269.567 where: short stacking energy: -118.840 Base-Backbone interact. energy: -0.157 local terms energy: -120.222857 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -389.001160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.001160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.001160 (E_RNA) where: Base-Base interactions energy: -258.493 where: short stacking energy: -121.091 Base-Backbone interact. energy: -0.310 local terms energy: -130.197521 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -381.340192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.340192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.340192 (E_RNA) where: Base-Base interactions energy: -250.964 where: short stacking energy: -110.799 Base-Backbone interact. energy: -0.457 local terms energy: -129.919483 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -368.573519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.573519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.573519 (E_RNA) where: Base-Base interactions energy: -249.322 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.022 local terms energy: -119.229361 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -378.231473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.231473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.231473 (E_RNA) where: Base-Base interactions energy: -256.520 where: short stacking energy: -122.870 Base-Backbone interact. energy: -0.307 local terms energy: -121.404635 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -300.224307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.224307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.224307 (E_RNA) where: Base-Base interactions energy: -194.731 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.190 local terms energy: -105.302967 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -166.743238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.743238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.743238 (E_RNA) where: Base-Base interactions energy: -95.390 where: short stacking energy: -62.482 Base-Backbone interact. energy: -0.104 local terms energy: -71.249802 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -10.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -196.173893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.173893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.173893 (E_RNA) where: Base-Base interactions energy: -106.619 where: short stacking energy: -51.549 Base-Backbone interact. energy: 0.032 local terms energy: -89.587647 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -8.736 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: 92 Temperature: 1.300000 Total energy: -124.305315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.305315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.305315 (E_RNA) where: Base-Base interactions energy: -54.507 where: short stacking energy: -43.944 Base-Backbone interact. energy: -0.936 local terms energy: -68.862712 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -7.806 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: 92 Temperature: 1.350000 Total energy: -113.775203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.775203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.775203 (E_RNA) where: Base-Base interactions energy: -37.722 where: short stacking energy: -32.766 Base-Backbone interact. energy: -1.298 local terms energy: -74.754474 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -388.288436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.288436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.288436 (E_RNA) where: Base-Base interactions energy: -264.203 where: short stacking energy: -114.003 Base-Backbone interact. energy: -0.003 local terms energy: -124.081859 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -382.196944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.196944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.196944 (E_RNA) where: Base-Base interactions energy: -258.232 where: short stacking energy: -116.836 Base-Backbone interact. energy: -0.112 local terms energy: -123.852484 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -15.404 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -369.677633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.677633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.677633 (E_RNA) where: Base-Base interactions energy: -256.890 where: short stacking energy: -112.571 Base-Backbone interact. energy: -0.573 local terms energy: -112.214361 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -374.852222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.852222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.852222 (E_RNA) where: Base-Base interactions energy: -251.271 where: short stacking energy: -105.570 Base-Backbone interact. energy: -0.297 local terms energy: -123.283428 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.969 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: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -361.308050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.308050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.308050 (E_RNA) where: Base-Base interactions energy: -241.467 where: short stacking energy: -103.643 Base-Backbone interact. energy: -0.055 local terms energy: -119.785486 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -29.265 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -334.735953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.735953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.735953 (E_RNA) where: Base-Base interactions energy: -230.099 where: short stacking energy: -92.828 Base-Backbone interact. energy: -0.578 local terms energy: -104.059031 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -138.472462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.472462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.472462 (E_RNA) where: Base-Base interactions energy: -59.894 where: short stacking energy: -45.361 Base-Backbone interact. energy: -0.352 local terms energy: -78.226041 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: 0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -179.371821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.371821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.371821 (E_RNA) where: Base-Base interactions energy: -100.024 where: short stacking energy: -53.376 Base-Backbone interact. energy: 0.591 local terms energy: -79.938396 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -128.129578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.129578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.129578 (E_RNA) where: Base-Base interactions energy: -47.968 where: short stacking energy: -42.579 Base-Backbone interact. energy: 0.893 local terms energy: -81.054674 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -11.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -109.081726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.081726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.081726 (E_RNA) where: Base-Base interactions energy: -39.425 where: short stacking energy: -25.899 Base-Backbone interact. energy: -0.611 local terms energy: -69.045359 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -386.427263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.427263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.427263 (E_RNA) where: Base-Base interactions energy: -257.916 where: short stacking energy: -121.383 Base-Backbone interact. energy: -0.014 local terms energy: -128.497457 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -379.904426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.904426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.904426 (E_RNA) where: Base-Base interactions energy: -250.875 where: short stacking energy: -116.454 Base-Backbone interact. energy: -0.786 local terms energy: -128.242667 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -34.472 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: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -377.738610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.738610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.738610 (E_RNA) where: Base-Base interactions energy: -262.945 where: short stacking energy: -115.170 Base-Backbone interact. energy: -0.002 local terms energy: -114.790688 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -375.588583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.588583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.588583 (E_RNA) where: Base-Base interactions energy: -261.342 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.420 local terms energy: -113.826357 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -33.192 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: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -372.176662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.176662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.176662 (E_RNA) where: Base-Base interactions energy: -257.886 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.094 local terms energy: -114.196391 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -14.540 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: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -300.218332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.218332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.218332 (E_RNA) where: Base-Base interactions energy: -203.752 where: short stacking energy: -88.562 Base-Backbone interact. energy: 0.253 local terms energy: -96.719110 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -22.603 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: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -182.691005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.691005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.691005 (E_RNA) where: Base-Base interactions energy: -97.194 where: short stacking energy: -60.740 Base-Backbone interact. energy: -0.186 local terms energy: -85.310823 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -13.189 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: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -126.855979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.855979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.855979 (E_RNA) where: Base-Base interactions energy: -45.464 where: short stacking energy: -43.388 Base-Backbone interact. energy: -0.508 local terms energy: -80.883847 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -12.169 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: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -113.170600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.170600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.170600 (E_RNA) where: Base-Base interactions energy: -50.541 where: short stacking energy: -37.780 Base-Backbone interact. energy: -0.502 local terms energy: -62.127466 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: 6.343 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: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -108.567672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.567672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.567672 (E_RNA) where: Base-Base interactions energy: -38.157 where: short stacking energy: -35.367 Base-Backbone interact. energy: -1.002 local terms energy: -69.409212 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: 0.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -386.493102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.493102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.493102 (E_RNA) where: Base-Base interactions energy: -256.931 where: short stacking energy: -114.927 Base-Backbone interact. energy: -0.518 local terms energy: -129.044882 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -383.008690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.008690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.008690 (E_RNA) where: Base-Base interactions energy: -260.815 where: short stacking energy: -117.904 Base-Backbone interact. energy: -0.018 local terms energy: -122.175891 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -374.506570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.506570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.506570 (E_RNA) where: Base-Base interactions energy: -246.925 where: short stacking energy: -106.958 Base-Backbone interact. energy: -0.098 local terms energy: -127.483999 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -19.884 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: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -360.777007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.777007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.777007 (E_RNA) where: Base-Base interactions energy: -250.141 where: short stacking energy: -106.518 Base-Backbone interact. energy: -0.615 local terms energy: -110.020389 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -367.829133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.829133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.829133 (E_RNA) where: Base-Base interactions energy: -263.332 where: short stacking energy: -119.062 Base-Backbone interact. energy: -0.004 local terms energy: -104.492426 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -10.019 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: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -297.889261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.889261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.889261 (E_RNA) where: Base-Base interactions energy: -204.613 where: short stacking energy: -90.139 Base-Backbone interact. energy: 0.386 local terms energy: -93.662174 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -26.464 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: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -191.063277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.063277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.063277 (E_RNA) where: Base-Base interactions energy: -106.798 where: short stacking energy: -49.521 Base-Backbone interact. energy: -0.640 local terms energy: -83.625073 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -14.255 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: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -118.151147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.151147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.151147 (E_RNA) where: Base-Base interactions energy: -38.933 where: short stacking energy: -28.498 Base-Backbone interact. energy: 1.214 local terms energy: -80.431851 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -107.598415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.598415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.598415 (E_RNA) where: Base-Base interactions energy: -31.867 where: short stacking energy: -26.302 Base-Backbone interact. energy: -0.083 local terms energy: -75.649037 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -120.474136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.474136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.474136 (E_RNA) where: Base-Base interactions energy: -52.304 where: short stacking energy: -39.780 Base-Backbone interact. energy: -0.254 local terms energy: -67.916728 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -395.254345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.254345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.254345 (E_RNA) where: Base-Base interactions energy: -266.083 where: short stacking energy: -120.498 Base-Backbone interact. energy: -0.952 local terms energy: -128.219164 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.490 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: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -382.764934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.764934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.764934 (E_RNA) where: Base-Base interactions energy: -258.339 where: short stacking energy: -113.099 Base-Backbone interact. energy: -1.134 local terms energy: -123.291498 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -380.214382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.214382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.214382 (E_RNA) where: Base-Base interactions energy: -255.685 where: short stacking energy: -118.648 Base-Backbone interact. energy: 0.545 local terms energy: -125.074944 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -20.117 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -370.639959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.639959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.639959 (E_RNA) where: Base-Base interactions energy: -249.616 where: short stacking energy: -107.893 Base-Backbone interact. energy: -0.080 local terms energy: -120.944127 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -363.552980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.552980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.552980 (E_RNA) where: Base-Base interactions energy: -242.252 where: short stacking energy: -111.678 Base-Backbone interact. energy: -0.009 local terms energy: -121.291384 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -267.040368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.040368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.040368 (E_RNA) where: Base-Base interactions energy: -171.249 where: short stacking energy: -88.086 Base-Backbone interact. energy: -0.114 local terms energy: -95.677630 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -22.797 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -223.457601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.457601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.457601 (E_RNA) where: Base-Base interactions energy: -143.166 where: short stacking energy: -64.688 Base-Backbone interact. energy: -0.311 local terms energy: -79.980401 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -12.042 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: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -104.280729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.280729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.280729 (E_RNA) where: Base-Base interactions energy: -36.183 where: short stacking energy: -29.671 Base-Backbone interact. energy: 0.207 local terms energy: -68.305478 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: 1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -126.993875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.993875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.993875 (E_RNA) where: Base-Base interactions energy: -54.125 where: short stacking energy: -38.733 Base-Backbone interact. energy: 2.331 local terms energy: -75.200018 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -0.845 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: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -111.776190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.776190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.776190 (E_RNA) where: Base-Base interactions energy: -50.418 where: short stacking energy: -29.337 Base-Backbone interact. energy: -1.784 local terms energy: -59.574409 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: 2.816 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: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -381.245253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.245253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.245253 (E_RNA) where: Base-Base interactions energy: -251.123 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.090 local terms energy: -130.032376 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.312 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: 97 Temperature: 0.950000 Total energy: -386.452658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.452658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.452658 (E_RNA) where: Base-Base interactions energy: -255.185 where: short stacking energy: -113.101 Base-Backbone interact. energy: -1.118 local terms energy: -130.149347 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -34.083 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: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -379.765699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.765699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.765699 (E_RNA) where: Base-Base interactions energy: -256.851 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.092 local terms energy: -122.822199 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -362.958571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.958571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.958571 (E_RNA) where: Base-Base interactions energy: -252.603 where: short stacking energy: -116.362 Base-Backbone interact. energy: -0.323 local terms energy: -110.032398 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -367.550235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.550235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.550235 (E_RNA) where: Base-Base interactions energy: -255.078 where: short stacking energy: -106.777 Base-Backbone interact. energy: -0.076 local terms energy: -112.395931 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -13.237 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -269.515442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.515442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.515442 (E_RNA) where: Base-Base interactions energy: -169.666 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.036 local terms energy: -99.813378 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -10.554 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -207.915779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.915779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.915779 (E_RNA) where: Base-Base interactions energy: -119.400 where: short stacking energy: -50.758 Base-Backbone interact. energy: -0.310 local terms energy: -88.205177 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -13.050 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: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -134.605007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.605007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.605007 (E_RNA) where: Base-Base interactions energy: -49.371 where: short stacking energy: -46.427 Base-Backbone interact. energy: -0.430 local terms energy: -84.803875 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -113.859657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.859657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.859657 (E_RNA) where: Base-Base interactions energy: -46.674 where: short stacking energy: -42.686 Base-Backbone interact. energy: -0.084 local terms energy: -67.100915 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -6.357 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: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -125.261627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.261627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.261627 (E_RNA) where: Base-Base interactions energy: -54.311 where: short stacking energy: -34.287 Base-Backbone interact. energy: -1.860 local terms energy: -69.090666 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -390.986744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.986744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.986744 (E_RNA) where: Base-Base interactions energy: -260.429 where: short stacking energy: -117.419 Base-Backbone interact. energy: -0.609 local terms energy: -129.948583 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -18.967 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: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -397.573058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.573058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.573058 (E_RNA) where: Base-Base interactions energy: -272.412 where: short stacking energy: -119.387 Base-Backbone interact. energy: -1.198 local terms energy: -123.963003 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -374.302414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.302414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.302414 (E_RNA) where: Base-Base interactions energy: -246.398 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.061 local terms energy: -127.842628 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -18.970 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -375.899045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.899045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.899045 (E_RNA) where: Base-Base interactions energy: -257.399 where: short stacking energy: -115.946 Base-Backbone interact. energy: -1.153 local terms energy: -117.346457 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -364.831012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.831012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.831012 (E_RNA) where: Base-Base interactions energy: -258.989 where: short stacking energy: -118.304 Base-Backbone interact. energy: -0.028 local terms energy: -105.814457 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -15.324 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: 98 Temperature: 1.150000 Total energy: -273.050575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.050575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.050575 (E_RNA) where: Base-Base interactions energy: -170.971 where: short stacking energy: -62.571 Base-Backbone interact. energy: -1.307 local terms energy: -100.772848 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -13.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -205.101229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.101229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.101229 (E_RNA) where: Base-Base interactions energy: -120.740 where: short stacking energy: -61.425 Base-Backbone interact. energy: -0.617 local terms energy: -83.744247 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -131.890225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.890225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.890225 (E_RNA) where: Base-Base interactions energy: -58.807 where: short stacking energy: -54.093 Base-Backbone interact. energy: -0.002 local terms energy: -73.081767 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -114.836420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.836420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.836420 (E_RNA) where: Base-Base interactions energy: -41.640 where: short stacking energy: -35.340 Base-Backbone interact. energy: -0.090 local terms energy: -73.106168 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -106.578265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.578265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.578265 (E_RNA) where: Base-Base interactions energy: -34.321 where: short stacking energy: -34.321 Base-Backbone interact. energy: -0.121 local terms energy: -72.136235 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -9.429 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: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -391.163236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.163236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.163236 (E_RNA) where: Base-Base interactions energy: -266.093 where: short stacking energy: -122.345 Base-Backbone interact. energy: -0.105 local terms energy: -124.965442 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -391.018477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.018477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.018477 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -123.116 Base-Backbone interact. energy: -0.252 local terms energy: -126.117671 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -381.950958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.950958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.950958 (E_RNA) where: Base-Base interactions energy: -255.237 where: short stacking energy: -110.702 Base-Backbone interact. energy: -0.271 local terms energy: -126.442801 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -16.115 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -376.250984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.250984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.250984 (E_RNA) where: Base-Base interactions energy: -249.160 where: short stacking energy: -111.355 Base-Backbone interact. energy: -0.234 local terms energy: -126.857597 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -352.922587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.922587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.922587 (E_RNA) where: Base-Base interactions energy: -233.683 where: short stacking energy: -103.459 Base-Backbone interact. energy: -0.001 local terms energy: -119.238718 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -265.587394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.587394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.587394 (E_RNA) where: Base-Base interactions energy: -174.742 where: short stacking energy: -70.908 Base-Backbone interact. energy: -0.311 local terms energy: -90.534630 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -18.461 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: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -242.110944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.110944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.110944 (E_RNA) where: Base-Base interactions energy: -141.551 where: short stacking energy: -66.460 Base-Backbone interact. energy: -0.197 local terms energy: -100.362842 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -119.013812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.013812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.013812 (E_RNA) where: Base-Base interactions energy: -52.343 where: short stacking energy: -31.066 Base-Backbone interact. energy: 0.891 local terms energy: -67.562179 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -116.003333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.003333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.003333 (E_RNA) where: Base-Base interactions energy: -54.379 where: short stacking energy: -41.946 Base-Backbone interact. energy: -1.182 local terms energy: -60.442764 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -13.285 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -109.574538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.574538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.574538 (E_RNA) where: Base-Base interactions energy: -36.205 where: short stacking energy: -24.706 Base-Backbone interact. energy: -1.121 local terms energy: -72.249358 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -0.368 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: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -397.491777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.491777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.491777 (E_RNA) where: Base-Base interactions energy: -270.596 where: short stacking energy: -126.171 Base-Backbone interact. energy: -0.042 local terms energy: -126.853499 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -377.016276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.016276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.016276 (E_RNA) where: Base-Base interactions energy: -253.276 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.067 local terms energy: -123.673649 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -383.826353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.826353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.826353 (E_RNA) where: Base-Base interactions energy: -263.919 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.965 local terms energy: -118.941885 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -368.375894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.375894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.375894 (E_RNA) where: Base-Base interactions energy: -242.810 where: short stacking energy: -108.124 Base-Backbone interact. energy: -0.719 local terms energy: -124.847012 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -362.471464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.471464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.471464 (E_RNA) where: Base-Base interactions energy: -236.664 where: short stacking energy: -105.384 Base-Backbone interact. energy: -0.079 local terms energy: -125.729178 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -19.691 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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -256.867549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.867549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.867549 (E_RNA) where: Base-Base interactions energy: -163.762 where: short stacking energy: -67.080 Base-Backbone interact. energy: -0.639 local terms energy: -92.466561 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.671 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: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -238.765712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.765712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.765712 (E_RNA) where: Base-Base interactions energy: -145.866 where: short stacking energy: -71.465 Base-Backbone interact. energy: 1.010 local terms energy: -93.909556 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -16.854 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: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -118.628255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.628255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.628255 (E_RNA) where: Base-Base interactions energy: -41.756 where: short stacking energy: -41.515 Base-Backbone interact. energy: -0.223 local terms energy: -76.649333 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -111.089116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.089116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.089116 (E_RNA) where: Base-Base interactions energy: -37.147 where: short stacking energy: -34.526 Base-Backbone interact. energy: -0.342 local terms energy: -73.600499 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -135.047320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.047320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.047320 (E_RNA) where: Base-Base interactions energy: -69.868 where: short stacking energy: -40.824 Base-Backbone interact. energy: -0.039 local terms energy: -65.140750 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -0.853 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -384.253114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.253114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.253114 (E_RNA) where: Base-Base interactions energy: -265.645 where: short stacking energy: -115.267 Base-Backbone interact. energy: -0.393 local terms energy: -118.215510 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -390.802342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.802342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.802342 (E_RNA) where: Base-Base interactions energy: -276.312 where: short stacking energy: -121.161 Base-Backbone interact. energy: -0.018 local terms energy: -114.471788 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -375.101855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.101855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.101855 (E_RNA) where: Base-Base interactions energy: -254.963 where: short stacking energy: -119.971 Base-Backbone interact. energy: -0.182 local terms energy: -119.957002 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -373.423103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.423103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.423103 (E_RNA) where: Base-Base interactions energy: -254.844 where: short stacking energy: -121.850 Base-Backbone interact. energy: -0.100 local terms energy: -118.479971 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -15.419 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: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -366.224758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.224758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.224758 (E_RNA) where: Base-Base interactions energy: -246.830 where: short stacking energy: -109.388 Base-Backbone interact. energy: -0.009 local terms energy: -119.386190 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -18.191 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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -249.863591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.863591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.863591 (E_RNA) where: Base-Base interactions energy: -160.690 where: short stacking energy: -68.235 Base-Backbone interact. energy: -0.100 local terms energy: -89.073786 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -241.701872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.701872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.701872 (E_RNA) where: Base-Base interactions energy: -159.509 where: short stacking energy: -62.597 Base-Backbone interact. energy: -1.053 local terms energy: -81.140551 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -7.608 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: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -127.400618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.400618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.400618 (E_RNA) where: Base-Base interactions energy: -40.105 where: short stacking energy: -33.344 Base-Backbone interact. energy: -0.421 local terms energy: -86.874912 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -115.711425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.711425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.711425 (E_RNA) where: Base-Base interactions energy: -44.237 where: short stacking energy: -33.933 Base-Backbone interact. energy: -0.200 local terms energy: -71.273960 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -108.501038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.501038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.501038 (E_RNA) where: Base-Base interactions energy: -46.000 where: short stacking energy: -25.571 Base-Backbone interact. energy: -0.432 local terms energy: -62.068567 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: 6.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -401.522541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.522541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.522541 (E_RNA) where: Base-Base interactions energy: -272.914 where: short stacking energy: -119.985 Base-Backbone interact. energy: -0.614 local terms energy: -127.994204 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -37.641 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: 102 Temperature: 0.950000 Total energy: -387.025231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.025231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.025231 (E_RNA) where: Base-Base interactions energy: -267.232 where: short stacking energy: -119.268 Base-Backbone interact. energy: -0.397 local terms energy: -119.396090 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -388.567525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.567525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.567525 (E_RNA) where: Base-Base interactions energy: -261.068 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.021 local terms energy: -127.477832 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -372.123020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.123020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.123020 (E_RNA) where: Base-Base interactions energy: -255.122 where: short stacking energy: -108.625 Base-Backbone interact. energy: -0.126 local terms energy: -116.875830 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -373.726098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.726098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.726098 (E_RNA) where: Base-Base interactions energy: -254.811 where: short stacking energy: -114.008 Base-Backbone interact. energy: -0.001 local terms energy: -118.914479 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -16.527 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: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -301.617910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.617910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.617910 (E_RNA) where: Base-Base interactions energy: -200.166 where: short stacking energy: -75.226 Base-Backbone interact. energy: -0.525 local terms energy: -100.926562 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -280.773877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.773877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.773877 (E_RNA) where: Base-Base interactions energy: -187.074 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.632 local terms energy: -93.067974 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -122.388600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.388600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.388600 (E_RNA) where: Base-Base interactions energy: -58.411 where: short stacking energy: -40.684 Base-Backbone interact. energy: 0.356 local terms energy: -64.332670 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -135.244226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.244226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.244226 (E_RNA) where: Base-Base interactions energy: -62.040 where: short stacking energy: -31.332 Base-Backbone interact. energy: -0.248 local terms energy: -72.955925 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -3.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -106.477929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.477929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.477929 (E_RNA) where: Base-Base interactions energy: -45.881 where: short stacking energy: -37.141 Base-Backbone interact. energy: 0.126 local terms energy: -60.722554 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -0.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -388.720035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.720035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.720035 (E_RNA) where: Base-Base interactions energy: -266.268 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.788 local terms energy: -121.663218 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -390.582399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.582399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.582399 (E_RNA) where: Base-Base interactions energy: -267.617 where: short stacking energy: -123.833 Base-Backbone interact. energy: -0.280 local terms energy: -122.685121 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -375.364542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.364542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.364542 (E_RNA) where: Base-Base interactions energy: -260.686 where: short stacking energy: -112.874 Base-Backbone interact. energy: -0.052 local terms energy: -114.625908 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -370.325979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.325979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.325979 (E_RNA) where: Base-Base interactions energy: -256.305 where: short stacking energy: -115.310 Base-Backbone interact. energy: -0.553 local terms energy: -113.468677 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -361.470042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.470042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.470042 (E_RNA) where: Base-Base interactions energy: -245.429 where: short stacking energy: -104.308 Base-Backbone interact. energy: -0.017 local terms energy: -116.023687 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -337.731092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.731092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.731092 (E_RNA) where: Base-Base interactions energy: -224.392 where: short stacking energy: -96.995 Base-Backbone interact. energy: -0.025 local terms energy: -113.314262 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -304.161894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.161894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.161894 (E_RNA) where: Base-Base interactions energy: -199.213 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.416 local terms energy: -104.533470 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -124.163570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.163570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.163570 (E_RNA) where: Base-Base interactions energy: -41.809 where: short stacking energy: -39.148 Base-Backbone interact. energy: -0.198 local terms energy: -82.156324 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -122.500140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.500140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.500140 (E_RNA) where: Base-Base interactions energy: -46.014 where: short stacking energy: -46.014 Base-Backbone interact. energy: 0.373 local terms energy: -76.859175 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -1.408 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: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -108.624534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.624534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.624534 (E_RNA) where: Base-Base interactions energy: -45.529 where: short stacking energy: -31.657 Base-Backbone interact. energy: -0.713 local terms energy: -62.382690 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: 3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -394.817864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.817864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.817864 (E_RNA) where: Base-Base interactions energy: -271.818 where: short stacking energy: -125.071 Base-Backbone interact. energy: -0.052 local terms energy: -122.948131 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -375.488675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.488675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.488675 (E_RNA) where: Base-Base interactions energy: -261.487 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.930 local terms energy: -113.070932 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -375.952859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.952859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.952859 (E_RNA) where: Base-Base interactions energy: -252.933 where: short stacking energy: -113.050 Base-Backbone interact. energy: -0.003 local terms energy: -123.016685 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -371.368893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.368893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.368893 (E_RNA) where: Base-Base interactions energy: -248.843 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.648 local terms energy: -121.877955 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -19.451 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -371.274987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.274987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.274987 (E_RNA) where: Base-Base interactions energy: -263.854 where: short stacking energy: -112.659 Base-Backbone interact. energy: -0.153 local terms energy: -107.267388 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -323.301924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.301924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.301924 (E_RNA) where: Base-Base interactions energy: -220.845 where: short stacking energy: -92.670 Base-Backbone interact. energy: -0.846 local terms energy: -101.610612 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -28.932 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: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -312.873296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.873296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.873296 (E_RNA) where: Base-Base interactions energy: -215.177 where: short stacking energy: -104.484 Base-Backbone interact. energy: -1.031 local terms energy: -96.665438 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -123.778720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.778720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.778720 (E_RNA) where: Base-Base interactions energy: -54.477 where: short stacking energy: -42.817 Base-Backbone interact. energy: 0.825 local terms energy: -70.127293 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -2.701 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -113.860647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.860647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.860647 (E_RNA) where: Base-Base interactions energy: -43.507 where: short stacking energy: -43.459 Base-Backbone interact. energy: -0.518 local terms energy: -69.835066 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -12.135 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: 104 Temperature: 1.350000 Total energy: -114.832867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.832867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.832867 (E_RNA) where: Base-Base interactions energy: -57.721 where: short stacking energy: -34.285 Base-Backbone interact. energy: -0.281 local terms energy: -56.831579 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -5.102 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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -403.091299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.091299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.091299 (E_RNA) where: Base-Base interactions energy: -269.769 where: short stacking energy: -118.778 Base-Backbone interact. energy: 0.340 local terms energy: -133.662761 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -381.722006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.722006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.722006 (E_RNA) where: Base-Base interactions energy: -253.352 where: short stacking energy: -119.539 Base-Backbone interact. energy: -0.004 local terms energy: -128.366586 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -375.300477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.300477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.300477 (E_RNA) where: Base-Base interactions energy: -259.179 where: short stacking energy: -118.921 Base-Backbone interact. energy: -0.538 local terms energy: -115.583689 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -373.603186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.603186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.603186 (E_RNA) where: Base-Base interactions energy: -249.620 where: short stacking energy: -112.891 Base-Backbone interact. energy: -0.128 local terms energy: -123.855293 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -360.478562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.478562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.478562 (E_RNA) where: Base-Base interactions energy: -247.208 where: short stacking energy: -106.146 Base-Backbone interact. energy: -0.893 local terms energy: -112.378231 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -32.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -327.868752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.868752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.868752 (E_RNA) where: Base-Base interactions energy: -228.833 where: short stacking energy: -96.686 Base-Backbone interact. energy: -0.878 local terms energy: -98.157258 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -326.716758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.716758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.716758 (E_RNA) where: Base-Base interactions energy: -221.867 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.014 local terms energy: -104.835842 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -121.834892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.834892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.834892 (E_RNA) where: Base-Base interactions energy: -34.065 where: short stacking energy: -33.684 Base-Backbone interact. energy: -0.135 local terms energy: -87.634844 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -117.655764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.655764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.655764 (E_RNA) where: Base-Base interactions energy: -46.020 where: short stacking energy: -38.062 Base-Backbone interact. energy: -0.381 local terms energy: -71.254745 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -114.991027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.991027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.991027 (E_RNA) where: Base-Base interactions energy: -34.803 where: short stacking energy: -34.803 Base-Backbone interact. energy: 0.751 local terms energy: -80.938677 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -396.781073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.781073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.781073 (E_RNA) where: Base-Base interactions energy: -267.707 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.592 local terms energy: -128.481853 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -384.265790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.265790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.265790 (E_RNA) where: Base-Base interactions energy: -267.218 where: short stacking energy: -118.202 Base-Backbone interact. energy: -0.134 local terms energy: -116.913319 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -379.079306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.079306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.079306 (E_RNA) where: Base-Base interactions energy: -254.956 where: short stacking energy: -114.687 Base-Backbone interact. energy: -0.161 local terms energy: -123.962978 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -370.013275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.013275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.013275 (E_RNA) where: Base-Base interactions energy: -245.994 where: short stacking energy: -103.776 Base-Backbone interact. energy: -0.219 local terms energy: -123.800609 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -365.935119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.935119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.935119 (E_RNA) where: Base-Base interactions energy: -248.996 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.063 local terms energy: -116.876432 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -16.882 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: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -309.433389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.433389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.433389 (E_RNA) where: Base-Base interactions energy: -209.816 where: short stacking energy: -85.077 Base-Backbone interact. energy: -0.229 local terms energy: -99.387522 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -19.941 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -324.060312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.060312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.060312 (E_RNA) where: Base-Base interactions energy: -225.192 where: short stacking energy: -96.047 Base-Backbone interact. energy: -0.256 local terms energy: -98.612580 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -34.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -119.857242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.857242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.857242 (E_RNA) where: Base-Base interactions energy: -42.919 where: short stacking energy: -32.492 Base-Backbone interact. energy: -0.128 local terms energy: -76.809795 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -10.209 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: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -120.890663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.890663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.890663 (E_RNA) where: Base-Base interactions energy: -46.336 where: short stacking energy: -42.669 Base-Backbone interact. energy: -0.565 local terms energy: -73.990073 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -8.360 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: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -114.003427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.003427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.003427 (E_RNA) where: Base-Base interactions energy: -42.494 where: short stacking energy: -39.439 Base-Backbone interact. energy: -0.250 local terms energy: -71.259671 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -4.570 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: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -403.294672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.294672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.294672 (E_RNA) where: Base-Base interactions energy: -270.338 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.499 local terms energy: -132.458294 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.108 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: 9 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -383.833479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.833479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.833479 (E_RNA) where: Base-Base interactions energy: -259.526 where: short stacking energy: -118.621 Base-Backbone interact. energy: -0.080 local terms energy: -124.228089 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -19.157 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: 107 Temperature: 1.000000 Total energy: -377.576174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.576174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.576174 (E_RNA) where: Base-Base interactions energy: -259.022 where: short stacking energy: -118.715 Base-Backbone interact. energy: -0.013 local terms energy: -118.541887 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -369.930433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.930433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.930433 (E_RNA) where: Base-Base interactions energy: -252.504 where: short stacking energy: -115.394 Base-Backbone interact. energy: -0.050 local terms energy: -117.376417 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -17.936 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: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -367.432195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.432195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.432195 (E_RNA) where: Base-Base interactions energy: -242.753 where: short stacking energy: -115.754 Base-Backbone interact. energy: -0.004 local terms energy: -124.675949 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -16.930 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: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -317.997331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.997331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.997331 (E_RNA) where: Base-Base interactions energy: -224.357 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.233 local terms energy: -93.407515 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -297.568819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.568819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.568819 (E_RNA) where: Base-Base interactions energy: -197.617 where: short stacking energy: -90.908 Base-Backbone interact. energy: -0.582 local terms energy: -99.370016 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -122.341143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.341143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.341143 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -36.243 Base-Backbone interact. energy: -0.261 local terms energy: -78.219534 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -13.386 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: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -118.813133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.813133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.813133 (E_RNA) where: Base-Base interactions energy: -42.361 where: short stacking energy: -42.361 Base-Backbone interact. energy: -0.117 local terms energy: -76.335688 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -14.305 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -111.446785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.446785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.446785 (E_RNA) where: Base-Base interactions energy: -41.470 where: short stacking energy: -33.032 Base-Backbone interact. energy: 1.977 local terms energy: -71.953746 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -7.222 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: 1, replica: 9 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -386.104223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.104223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.104223 (E_RNA) where: Base-Base interactions energy: -265.532 where: short stacking energy: -119.040 Base-Backbone interact. energy: -0.005 local terms energy: -120.567418 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -383.549821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.549821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.549821 (E_RNA) where: Base-Base interactions energy: -264.985 where: short stacking energy: -118.382 Base-Backbone interact. energy: -1.817 local terms energy: -116.747243 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -367.609202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.609202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.609202 (E_RNA) where: Base-Base interactions energy: -245.807 where: short stacking energy: -109.040 Base-Backbone interact. energy: -0.995 local terms energy: -120.807093 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -366.159367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.159367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.159367 (E_RNA) where: Base-Base interactions energy: -238.377 where: short stacking energy: -108.633 Base-Backbone interact. energy: -0.803 local terms energy: -126.979393 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.741 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: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -364.667071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.667071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.667071 (E_RNA) where: Base-Base interactions energy: -244.615 where: short stacking energy: -105.913 Base-Backbone interact. energy: 0.026 local terms energy: -120.077840 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -14.480 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: 108 Temperature: 1.150000 Total energy: -328.820261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.820261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.820261 (E_RNA) where: Base-Base interactions energy: -225.932 where: short stacking energy: -103.595 Base-Backbone interact. energy: 0.479 local terms energy: -103.366904 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -28.239 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: 108 Temperature: 1.200000 Total energy: -310.046786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.046786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.046786 (E_RNA) where: Base-Base interactions energy: -198.013 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.424 local terms energy: -111.609309 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -25.922 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: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -124.923436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.923436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.923436 (E_RNA) where: Base-Base interactions energy: -48.746 where: short stacking energy: -34.654 Base-Backbone interact. energy: -0.467 local terms energy: -75.710685 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -6.183 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: 108 Temperature: 1.300000 Total energy: -104.130031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.130031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.130031 (E_RNA) where: Base-Base interactions energy: -40.313 where: short stacking energy: -29.293 Base-Backbone interact. energy: 0.374 local terms energy: -64.191383 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -12.858 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -122.496820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.496820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.496820 (E_RNA) where: Base-Base interactions energy: -40.417 where: short stacking energy: -35.738 Base-Backbone interact. energy: 0.449 local terms energy: -82.529179 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -4.655 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: 1, replica: 9 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -400.965962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.965962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.965962 (E_RNA) where: Base-Base interactions energy: -269.884 where: short stacking energy: -118.092 Base-Backbone interact. energy: -0.075 local terms energy: -131.006499 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -384.974675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.974675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.974675 (E_RNA) where: Base-Base interactions energy: -258.047 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.600 local terms energy: -126.327543 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -15.807 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: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -376.049579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.049579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.049579 (E_RNA) where: Base-Base interactions energy: -252.896 where: short stacking energy: -104.829 Base-Backbone interact. energy: -0.099 local terms energy: -123.053908 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -32.759 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: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -369.518592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.518592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.518592 (E_RNA) where: Base-Base interactions energy: -248.790 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.004 local terms energy: -120.724093 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -355.073731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.073731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.073731 (E_RNA) where: Base-Base interactions energy: -242.497 where: short stacking energy: -103.206 Base-Backbone interact. energy: 1.524 local terms energy: -114.100577 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -30.927 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -330.967688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.967688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.967688 (E_RNA) where: Base-Base interactions energy: -219.296 where: short stacking energy: -81.018 Base-Backbone interact. energy: -0.296 local terms energy: -111.374789 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -317.779506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.779506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.779506 (E_RNA) where: Base-Base interactions energy: -225.529 where: short stacking energy: -92.464 Base-Backbone interact. energy: 0.067 local terms energy: -92.316797 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -22.779 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: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -131.183057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.183057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.183057 (E_RNA) where: Base-Base interactions energy: -56.991 where: short stacking energy: -43.927 Base-Backbone interact. energy: -0.218 local terms energy: -73.974291 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -116.894853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.894853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.894853 (E_RNA) where: Base-Base interactions energy: -48.382 where: short stacking energy: -36.660 Base-Backbone interact. energy: -0.757 local terms energy: -67.756250 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -119.583803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.583803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.583803 (E_RNA) where: Base-Base interactions energy: -39.080 where: short stacking energy: -24.167 Base-Backbone interact. energy: -0.124 local terms energy: -80.379552 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -397.799891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.799891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.799891 (E_RNA) where: Base-Base interactions energy: -273.204 where: short stacking energy: -119.464 Base-Backbone interact. energy: -0.002 local terms energy: -124.593768 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -383.387921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.387921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.387921 (E_RNA) where: Base-Base interactions energy: -259.522 where: short stacking energy: -112.586 Base-Backbone interact. energy: -0.139 local terms energy: -123.726405 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -364.372421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.372421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.372421 (E_RNA) where: Base-Base interactions energy: -242.728 where: short stacking energy: -112.692 Base-Backbone interact. energy: -1.057 local terms energy: -120.586876 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -16.568 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: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -365.830839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.830839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.830839 (E_RNA) where: Base-Base interactions energy: -245.269 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.104 local terms energy: -120.457192 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -368.133214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.133214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.133214 (E_RNA) where: Base-Base interactions energy: -251.927 where: short stacking energy: -117.870 Base-Backbone interact. energy: -0.452 local terms energy: -115.753462 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -316.191073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.191073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.191073 (E_RNA) where: Base-Base interactions energy: -217.733 where: short stacking energy: -83.539 Base-Backbone interact. energy: -0.659 local terms energy: -97.798704 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -286.407546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.407546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.407546 (E_RNA) where: Base-Base interactions energy: -188.935 where: short stacking energy: -77.321 Base-Backbone interact. energy: 2.553 local terms energy: -100.025967 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -16.409 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -21.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -131.941094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.941094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.941094 (E_RNA) where: Base-Base interactions energy: -50.610 where: short stacking energy: -49.226 Base-Backbone interact. energy: -0.052 local terms energy: -81.278680 where: bonds (distance) C4'-P energy: -21.281 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -7.848 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: 9, replica: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -112.513692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.513692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.513692 (E_RNA) where: Base-Base interactions energy: -35.181 where: short stacking energy: -30.468 Base-Backbone interact. energy: -0.132 local terms energy: -77.201237 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -101.675094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.675094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.675094 (E_RNA) where: Base-Base interactions energy: -39.384 where: short stacking energy: -33.462 Base-Backbone interact. energy: -1.340 local terms energy: -60.951638 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: 4.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -392.211806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.211806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.211806 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -121.317 Base-Backbone interact. energy: -0.107 local terms energy: -130.551811 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -377.671431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.671431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.671431 (E_RNA) where: Base-Base interactions energy: -261.408 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.912 local terms energy: -115.350948 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -23.372 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -37.791 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: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -386.065758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.065758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.065758 (E_RNA) where: Base-Base interactions energy: -264.035 where: short stacking energy: -116.365 Base-Backbone interact. energy: 0.060 local terms energy: -122.090183 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.148 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -362.693174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.693174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.693174 (E_RNA) where: Base-Base interactions energy: -254.873 where: short stacking energy: -107.924 Base-Backbone interact. energy: -0.059 local terms energy: -107.761593 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -363.684158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.684158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.684158 (E_RNA) where: Base-Base interactions energy: -246.856 where: short stacking energy: -114.155 Base-Backbone interact. energy: -0.024 local terms energy: -116.804002 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -331.681217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.681217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.681217 (E_RNA) where: Base-Base interactions energy: -220.878 where: short stacking energy: -84.483 Base-Backbone interact. energy: -0.801 local terms energy: -110.002073 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -289.912457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.912457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.912457 (E_RNA) where: Base-Base interactions energy: -189.074 where: short stacking energy: -77.241 Base-Backbone interact. energy: -0.360 local terms energy: -100.478398 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -127.089430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.089430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.089430 (E_RNA) where: Base-Base interactions energy: -53.813 where: short stacking energy: -46.750 Base-Backbone interact. energy: -0.186 local terms energy: -73.090507 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -4.561 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: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -119.205095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.205095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.205095 (E_RNA) where: Base-Base interactions energy: -40.107 where: short stacking energy: -31.377 Base-Backbone interact. energy: -0.398 local terms energy: -78.700249 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: 1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -108.154935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.154935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.154935 (E_RNA) where: Base-Base interactions energy: -34.483 where: short stacking energy: -34.483 Base-Backbone interact. energy: -0.164 local terms energy: -73.507934 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -391.224827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.224827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.224827 (E_RNA) where: Base-Base interactions energy: -267.332 where: short stacking energy: -123.244 Base-Backbone interact. energy: -0.009 local terms energy: -123.884263 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -387.034127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.034127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.034127 (E_RNA) where: Base-Base interactions energy: -263.098 where: short stacking energy: -118.526 Base-Backbone interact. energy: -0.129 local terms energy: -123.806543 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -17.771 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: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -384.516475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.516475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.516475 (E_RNA) where: Base-Base interactions energy: -269.322 where: short stacking energy: -121.288 Base-Backbone interact. energy: -0.719 local terms energy: -114.475897 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -34.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -366.403502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.403502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.403502 (E_RNA) where: Base-Base interactions energy: -250.027 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.009 local terms energy: -116.367289 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -32.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -356.888517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.888517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.888517 (E_RNA) where: Base-Base interactions energy: -247.228 where: short stacking energy: -103.072 Base-Backbone interact. energy: -0.109 local terms energy: -109.550589 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -337.237932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.237932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.237932 (E_RNA) where: Base-Base interactions energy: -231.081 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.071 local terms energy: -106.085838 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -29.446 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -287.262469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.262469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.262469 (E_RNA) where: Base-Base interactions energy: -185.266 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.164 local terms energy: -101.832582 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -18.573 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: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -133.715374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.715374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.715374 (E_RNA) where: Base-Base interactions energy: -53.576 where: short stacking energy: -49.623 Base-Backbone interact. energy: -1.095 local terms energy: -79.043898 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -114.062779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.062779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.062779 (E_RNA) where: Base-Base interactions energy: -41.302 where: short stacking energy: -37.931 Base-Backbone interact. energy: 0.012 local terms energy: -72.772614 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -109.632290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.632290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.632290 (E_RNA) where: Base-Base interactions energy: -37.320 where: short stacking energy: -37.320 Base-Backbone interact. energy: -0.031 local terms energy: -72.281658 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -385.572509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.572509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.572509 (E_RNA) where: Base-Base interactions energy: -262.074 where: short stacking energy: -123.576 Base-Backbone interact. energy: -0.615 local terms energy: -122.883181 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -14.959 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: 113 Temperature: 0.950000 Total energy: -370.079028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.079028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.079028 (E_RNA) where: Base-Base interactions energy: -250.182 where: short stacking energy: -114.829 Base-Backbone interact. energy: -0.001 local terms energy: -119.896119 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -33.295 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: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -385.816907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.816907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816907 (E_RNA) where: Base-Base interactions energy: -261.724 where: short stacking energy: -128.000 Base-Backbone interact. energy: -0.826 local terms energy: -123.266068 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -19.833 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -359.588484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.588484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.588484 (E_RNA) where: Base-Base interactions energy: -244.004 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.345 local terms energy: -115.238864 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -11.513 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: 5, replica: 6 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -327.858978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.858978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.858978 (E_RNA) where: Base-Base interactions energy: -226.386 where: short stacking energy: -93.391 Base-Backbone interact. energy: -0.197 local terms energy: -101.276593 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -346.397924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.397924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.397924 (E_RNA) where: Base-Base interactions energy: -238.190 where: short stacking energy: -110.576 Base-Backbone interact. energy: -0.125 local terms energy: -108.083076 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -291.915465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.915465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.915465 (E_RNA) where: Base-Base interactions energy: -192.953 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.340 local terms energy: -98.622334 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -118.751525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.751525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.751525 (E_RNA) where: Base-Base interactions energy: -37.768 where: short stacking energy: -31.322 Base-Backbone interact. energy: -0.097 local terms energy: -80.886345 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: 1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -122.600853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.600853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.600853 (E_RNA) where: Base-Base interactions energy: -46.679 where: short stacking energy: -25.537 Base-Backbone interact. energy: -1.787 local terms energy: -74.134723 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -97.382168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.382168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.382168 (E_RNA) where: Base-Base interactions energy: -26.758 where: short stacking energy: -21.283 Base-Backbone interact. energy: -1.109 local terms energy: -69.514863 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: 2.803 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: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -400.320911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.320911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.320911 (E_RNA) where: Base-Base interactions energy: -282.556 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.001 local terms energy: -117.764135 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -374.216890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.216890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.216890 (E_RNA) where: Base-Base interactions energy: -261.598 where: short stacking energy: -112.908 Base-Backbone interact. energy: -0.568 local terms energy: -112.050922 where: bonds (distance) C4'-P energy: -12.490 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -33.097 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: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -382.013992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.013992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.013992 (E_RNA) where: Base-Base interactions energy: -261.056 where: short stacking energy: -127.036 Base-Backbone interact. energy: -0.001 local terms energy: -120.957599 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -38.348 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: 114 Temperature: 1.050000 Total energy: -360.593129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.593129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.593129 (E_RNA) where: Base-Base interactions energy: -245.916 where: short stacking energy: -106.362 Base-Backbone interact. energy: -0.039 local terms energy: -114.637884 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -16.555 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: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -345.836149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.836149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.836149 (E_RNA) where: Base-Base interactions energy: -240.861 where: short stacking energy: -104.779 Base-Backbone interact. energy: -0.072 local terms energy: -104.903059 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -11.629 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: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -324.542000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.542000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.542000 (E_RNA) where: Base-Base interactions energy: -227.818 where: short stacking energy: -90.885 Base-Backbone interact. energy: 1.099 local terms energy: -97.823539 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.296 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -307.193986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.193986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.193986 (E_RNA) where: Base-Base interactions energy: -210.822 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.440 local terms energy: -95.931890 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -114.282210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.282210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.282210 (E_RNA) where: Base-Base interactions energy: -44.377 where: short stacking energy: -34.285 Base-Backbone interact. energy: -0.516 local terms energy: -69.389121 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -104.482197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.482197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.482197 (E_RNA) where: Base-Base interactions energy: -57.346 where: short stacking energy: -43.537 Base-Backbone interact. energy: 0.671 local terms energy: -47.807515 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -6.662 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -4.783 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: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -102.792670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.792670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.792670 (E_RNA) where: Base-Base interactions energy: -39.529 where: short stacking energy: -29.308 Base-Backbone interact. energy: -0.715 local terms energy: -62.548222 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -13.407 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -389.740833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.740833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.740833 (E_RNA) where: Base-Base interactions energy: -263.907 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.333 local terms energy: -125.501148 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -378.933529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.933529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.933529 (E_RNA) where: Base-Base interactions energy: -257.609 where: short stacking energy: -117.549 Base-Backbone interact. energy: -0.001 local terms energy: -121.323902 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -374.016224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.016224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.016224 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -110.994 Base-Backbone interact. energy: -0.242 local terms energy: -110.838413 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -361.194368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.194368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.194368 (E_RNA) where: Base-Base interactions energy: -244.136 where: short stacking energy: -103.500 Base-Backbone interact. energy: -0.502 local terms energy: -116.556650 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -365.651998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.651998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.651998 (E_RNA) where: Base-Base interactions energy: -252.295 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.449 local terms energy: -112.908484 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -320.064862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.064862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.064862 (E_RNA) where: Base-Base interactions energy: -221.571 where: short stacking energy: -79.609 Base-Backbone interact. energy: -0.127 local terms energy: -98.367144 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -296.734787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.734787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.734787 (E_RNA) where: Base-Base interactions energy: -194.785 where: short stacking energy: -79.546 Base-Backbone interact. energy: 0.682 local terms energy: -102.632034 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -25.092 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: 115 Temperature: 1.250000 Total energy: -110.327310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.327310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.327310 (E_RNA) where: Base-Base interactions energy: -47.031 where: short stacking energy: -42.150 Base-Backbone interact. energy: -0.771 local terms energy: -62.525494 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: 0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -112.514848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.514848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.514848 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -30.645 Base-Backbone interact. energy: -0.330 local terms energy: -69.195751 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: 4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -111.754872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.754872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.754872 (E_RNA) where: Base-Base interactions energy: -48.321 where: short stacking energy: -38.113 Base-Backbone interact. energy: -1.013 local terms energy: -62.420701 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -392.235661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.235661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.235661 (E_RNA) where: Base-Base interactions energy: -261.475 where: short stacking energy: -120.542 Base-Backbone interact. energy: -0.594 local terms energy: -130.166551 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -37.653 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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -374.052520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.052520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.052520 (E_RNA) where: Base-Base interactions energy: -264.682 where: short stacking energy: -107.769 Base-Backbone interact. energy: 0.384 local terms energy: -109.754327 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -15.277 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: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -377.226068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.226068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.226068 (E_RNA) where: Base-Base interactions energy: -253.556 where: short stacking energy: -108.619 Base-Backbone interact. energy: -0.088 local terms energy: -123.582131 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -363.465182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.465182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.465182 (E_RNA) where: Base-Base interactions energy: -254.913 where: short stacking energy: -104.430 Base-Backbone interact. energy: -0.633 local terms energy: -107.919549 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -32.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -366.817965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.817965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.817965 (E_RNA) where: Base-Base interactions energy: -250.374 where: short stacking energy: -116.855 Base-Backbone interact. energy: 0.193 local terms energy: -116.637003 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -334.352240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.352240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.352240 (E_RNA) where: Base-Base interactions energy: -235.930 where: short stacking energy: -96.373 Base-Backbone interact. energy: -0.322 local terms energy: -98.099572 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -10.300 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: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -300.834481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.834481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.834481 (E_RNA) where: Base-Base interactions energy: -191.268 where: short stacking energy: -78.466 Base-Backbone interact. energy: -0.424 local terms energy: -109.142231 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -117.592523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.592523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.592523 (E_RNA) where: Base-Base interactions energy: -37.837 where: short stacking energy: -30.732 Base-Backbone interact. energy: -0.188 local terms energy: -79.567581 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -1.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -121.098720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.098720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.098720 (E_RNA) where: Base-Base interactions energy: -57.472 where: short stacking energy: -34.963 Base-Backbone interact. energy: -0.144 local terms energy: -63.482635 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -6.877 tors. eta vs tors. theta energy: -3.558 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: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -106.016603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.016603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.016603 (E_RNA) where: Base-Base interactions energy: -50.375 where: short stacking energy: -30.798 Base-Backbone interact. energy: 1.613 local terms energy: -57.254679 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: 5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -393.707343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.707343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.707343 (E_RNA) where: Base-Base interactions energy: -268.579 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.013 local terms energy: -125.114509 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -387.217770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.217770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.217770 (E_RNA) where: Base-Base interactions energy: -261.587 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.018 local terms energy: -125.612894 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -35.447 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -369.620135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.620135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.620135 (E_RNA) where: Base-Base interactions energy: -254.680 where: short stacking energy: -110.221 Base-Backbone interact. energy: -0.018 local terms energy: -114.921782 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -369.651657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.651657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.651657 (E_RNA) where: Base-Base interactions energy: -253.313 where: short stacking energy: -113.172 Base-Backbone interact. energy: -0.031 local terms energy: -116.307466 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -361.284895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.284895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.284895 (E_RNA) where: Base-Base interactions energy: -250.529 where: short stacking energy: -111.696 Base-Backbone interact. energy: -0.132 local terms energy: -110.623871 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -323.197866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.197866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.197866 (E_RNA) where: Base-Base interactions energy: -220.563 where: short stacking energy: -88.781 Base-Backbone interact. energy: -0.069 local terms energy: -102.565583 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -293.358573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.358573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.358573 (E_RNA) where: Base-Base interactions energy: -195.896 where: short stacking energy: -87.618 Base-Backbone interact. energy: 0.524 local terms energy: -97.986667 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -22.545 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: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -118.982279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.982279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.982279 (E_RNA) where: Base-Base interactions energy: -43.435 where: short stacking energy: -32.520 Base-Backbone interact. energy: 0.183 local terms energy: -75.729950 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: 0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -117.456092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.456092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.456092 (E_RNA) where: Base-Base interactions energy: -46.008 where: short stacking energy: -32.521 Base-Backbone interact. energy: 0.083 local terms energy: -71.530813 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -14.406 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -118.885470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.885470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.885470 (E_RNA) where: Base-Base interactions energy: -57.070 where: short stacking energy: -32.942 Base-Backbone interact. energy: -0.677 local terms energy: -61.139290 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: 5.351 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: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -394.729015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.729015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.729015 (E_RNA) where: Base-Base interactions energy: -271.024 where: short stacking energy: -119.411 Base-Backbone interact. energy: -0.516 local terms energy: -123.188508 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -388.933256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.933256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.933256 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.585 local terms energy: -127.326775 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -20.677 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: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -364.142582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.142582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.142582 (E_RNA) where: Base-Base interactions energy: -249.383 where: short stacking energy: -110.910 Base-Backbone interact. energy: -0.527 local terms energy: -114.232696 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -12.625 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: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -370.439004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.439004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.439004 (E_RNA) where: Base-Base interactions energy: -248.152 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.056 local terms energy: -122.231140 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -372.380736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.380736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.380736 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.002 local terms energy: -117.839189 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -18.718 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: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -309.862491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.862491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.862491 (E_RNA) where: Base-Base interactions energy: -208.838 where: short stacking energy: -92.554 Base-Backbone interact. energy: 1.438 local terms energy: -102.462594 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -16.038 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: 118 Temperature: 1.200000 Total energy: -304.312181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.312181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.312181 (E_RNA) where: Base-Base interactions energy: -203.408 where: short stacking energy: -78.505 Base-Backbone interact. energy: -0.506 local terms energy: -100.398281 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -114.629032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.629032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.629032 (E_RNA) where: Base-Base interactions energy: -47.113 where: short stacking energy: -41.090 Base-Backbone interact. energy: -0.775 local terms energy: -66.741058 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -12.829 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -120.108275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.108275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.108275 (E_RNA) where: Base-Base interactions energy: -52.434 where: short stacking energy: -40.689 Base-Backbone interact. energy: -0.139 local terms energy: -67.535180 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -0.438 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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -135.262630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.262630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.262630 (E_RNA) where: Base-Base interactions energy: -68.047 where: short stacking energy: -41.807 Base-Backbone interact. energy: -0.374 local terms energy: -66.841907 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -393.228822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.228822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.228822 (E_RNA) where: Base-Base interactions energy: -267.117 where: short stacking energy: -120.477 Base-Backbone interact. energy: -0.491 local terms energy: -125.621575 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -383.720687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.720687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.720687 (E_RNA) where: Base-Base interactions energy: -265.513 where: short stacking energy: -115.072 Base-Backbone interact. energy: -0.081 local terms energy: -118.127281 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -30.771 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: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -370.157250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.157250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.157250 (E_RNA) where: Base-Base interactions energy: -258.918 where: short stacking energy: -108.420 Base-Backbone interact. energy: 1.729 local terms energy: -112.968251 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -34.467 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -360.233133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.233133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.233133 (E_RNA) where: Base-Base interactions energy: -251.826 where: short stacking energy: -107.846 Base-Backbone interact. energy: -0.084 local terms energy: -108.322946 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -31.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -365.743737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.743737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.743737 (E_RNA) where: Base-Base interactions energy: -248.880 where: short stacking energy: -111.944 Base-Backbone interact. energy: -0.549 local terms energy: -116.314927 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -330.480697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.480697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.480697 (E_RNA) where: Base-Base interactions energy: -219.699 where: short stacking energy: -95.015 Base-Backbone interact. energy: -0.476 local terms energy: -110.306454 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -315.541790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.541790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.541790 (E_RNA) where: Base-Base interactions energy: -212.337 where: short stacking energy: -79.324 Base-Backbone interact. energy: -0.072 local terms energy: -103.132275 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -24.092 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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -141.138402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.138402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.138402 (E_RNA) where: Base-Base interactions energy: -62.691 where: short stacking energy: -42.375 Base-Backbone interact. energy: -0.281 local terms energy: -78.167129 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -4.929 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: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -116.321718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.321718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.321718 (E_RNA) where: Base-Base interactions energy: -32.095 where: short stacking energy: -30.772 Base-Backbone interact. energy: 0.205 local terms energy: -84.432222 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: 0.446 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: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -106.065026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.065026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.065026 (E_RNA) where: Base-Base interactions energy: -36.658 where: short stacking energy: -28.949 Base-Backbone interact. energy: -0.252 local terms energy: -69.154485 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: 0.465 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: 1, replica: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -398.275408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.275408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.275408 (E_RNA) where: Base-Base interactions energy: -273.913 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.138 local terms energy: -124.225376 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -38.483 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: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -390.300982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.300982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.300982 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -119.053 Base-Backbone interact. energy: -1.069 local terms energy: -128.090443 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -374.053977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.053977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.053977 (E_RNA) where: Base-Base interactions energy: -250.430 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.005 local terms energy: -123.618541 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -355.987629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.987629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.987629 (E_RNA) where: Base-Base interactions energy: -239.794 where: short stacking energy: -104.592 Base-Backbone interact. energy: -0.056 local terms energy: -116.138516 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -356.699901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.699901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.699901 (E_RNA) where: Base-Base interactions energy: -255.181 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.023 local terms energy: -101.495332 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -30.249 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: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -325.775475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.775475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.775475 (E_RNA) where: Base-Base interactions energy: -230.586 where: short stacking energy: -80.359 Base-Backbone interact. energy: -0.056 local terms energy: -95.133770 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -19.688 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: 7, replica: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -305.428124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.428124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.428124 (E_RNA) where: Base-Base interactions energy: -205.379 where: short stacking energy: -76.253 Base-Backbone interact. energy: -0.836 local terms energy: -99.213021 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -146.559445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.559445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.559445 (E_RNA) where: Base-Base interactions energy: -64.942 where: short stacking energy: -48.488 Base-Backbone interact. energy: 1.933 local terms energy: -83.550439 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -8.674 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: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -97.229871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.229871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.229871 (E_RNA) where: Base-Base interactions energy: -31.312 where: short stacking energy: -26.258 Base-Backbone interact. energy: -0.532 local terms energy: -65.386263 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: 4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -115.796363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.796363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.796363 (E_RNA) where: Base-Base interactions energy: -43.777 where: short stacking energy: -29.533 Base-Backbone interact. energy: -0.621 local terms energy: -71.397944 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -10.461 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: 121 Temperature: 0.900000 Total energy: -388.301226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.301226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.301226 (E_RNA) where: Base-Base interactions energy: -261.138 where: short stacking energy: -116.202 Base-Backbone interact. energy: -1.226 local terms energy: -125.938003 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -14.827 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: 2, replica: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -384.747145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.747145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.747145 (E_RNA) where: Base-Base interactions energy: -259.128 where: short stacking energy: -114.945 Base-Backbone interact. energy: -0.819 local terms energy: -124.799933 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -377.268938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.268938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.268938 (E_RNA) where: Base-Base interactions energy: -250.647 where: short stacking energy: -105.184 Base-Backbone interact. energy: -0.122 local terms energy: -126.499547 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -379.099654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.099654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.099654 (E_RNA) where: Base-Base interactions energy: -264.557 where: short stacking energy: -127.841 Base-Backbone interact. energy: -0.537 local terms energy: -114.005578 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -13.171 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: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -351.971049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.971049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.971049 (E_RNA) where: Base-Base interactions energy: -240.638 where: short stacking energy: -98.406 Base-Backbone interact. energy: -0.612 local terms energy: -110.720430 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -311.082130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.082130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.082130 (E_RNA) where: Base-Base interactions energy: -206.557 where: short stacking energy: -81.541 Base-Backbone interact. energy: -0.798 local terms energy: -103.727624 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -335.807350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.807350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.807350 (E_RNA) where: Base-Base interactions energy: -223.589 where: short stacking energy: -94.488 Base-Backbone interact. energy: 1.635 local terms energy: -113.853527 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -129.144635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.144635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.144635 (E_RNA) where: Base-Base interactions energy: -55.350 where: short stacking energy: -55.212 Base-Backbone interact. energy: -0.430 local terms energy: -73.364409 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -4.018 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -119.980481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.980481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.980481 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -36.295 Base-Backbone interact. energy: 2.897 local terms energy: -67.733328 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -116.455518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.455518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.455518 (E_RNA) where: Base-Base interactions energy: -52.479 where: short stacking energy: -52.425 Base-Backbone interact. energy: -0.370 local terms energy: -63.606925 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -2.420 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: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -387.569447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.569447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.569447 (E_RNA) where: Base-Base interactions energy: -260.112 where: short stacking energy: -117.348 Base-Backbone interact. energy: -0.016 local terms energy: -127.441781 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -36.855 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: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -386.317772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.317772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.317772 (E_RNA) where: Base-Base interactions energy: -256.015 where: short stacking energy: -116.532 Base-Backbone interact. energy: -1.439 local terms energy: -128.863359 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -385.583269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.583269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.583269 (E_RNA) where: Base-Base interactions energy: -260.274 where: short stacking energy: -126.696 Base-Backbone interact. energy: -0.418 local terms energy: -124.890417 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -36.969 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: 122 Temperature: 1.050000 Total energy: -365.303294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.303294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.303294 (E_RNA) where: Base-Base interactions energy: -253.351 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.089 local terms energy: -111.864071 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -368.332434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.332434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.332434 (E_RNA) where: Base-Base interactions energy: -252.431 where: short stacking energy: -109.900 Base-Backbone interact. energy: -0.039 local terms energy: -115.862164 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -16.320 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: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -313.348069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.348069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.348069 (E_RNA) where: Base-Base interactions energy: -216.507 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.257 local terms energy: -96.583781 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -323.243033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.243033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.243033 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -92.751 Base-Backbone interact. energy: -0.086 local terms energy: -100.985397 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -30.057 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: 122 Temperature: 1.250000 Total energy: -120.811590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.811590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.811590 (E_RNA) where: Base-Base interactions energy: -55.009 where: short stacking energy: -38.649 Base-Backbone interact. energy: -0.102 local terms energy: -65.700398 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -114.993363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.993363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.993363 (E_RNA) where: Base-Base interactions energy: -40.627 where: short stacking energy: -38.844 Base-Backbone interact. energy: -0.218 local terms energy: -74.147703 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -5.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -119.100599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.100599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.100599 (E_RNA) where: Base-Base interactions energy: -53.876 where: short stacking energy: -38.224 Base-Backbone interact. energy: -0.327 local terms energy: -64.898296 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: 1.425 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: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -391.904970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.904970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.904970 (E_RNA) where: Base-Base interactions energy: -262.408 where: short stacking energy: -111.220 Base-Backbone interact. energy: -0.088 local terms energy: -129.409484 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -395.753660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.753660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.753660 (E_RNA) where: Base-Base interactions energy: -273.127 where: short stacking energy: -125.623 Base-Backbone interact. energy: -0.788 local terms energy: -121.838370 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -375.326370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.326370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.326370 (E_RNA) where: Base-Base interactions energy: -254.052 where: short stacking energy: -119.647 Base-Backbone interact. energy: -0.003 local terms energy: -121.271661 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -367.233452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.233452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.233452 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -113.158 Base-Backbone interact. energy: -0.339 local terms energy: -122.099813 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -367.810970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.810970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.810970 (E_RNA) where: Base-Base interactions energy: -249.543 where: short stacking energy: -106.189 Base-Backbone interact. energy: -0.010 local terms energy: -118.257497 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -30.139 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: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -327.490079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.490079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.490079 (E_RNA) where: Base-Base interactions energy: -216.388 where: short stacking energy: -79.210 Base-Backbone interact. energy: -0.401 local terms energy: -110.701373 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -313.751049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.751049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.751049 (E_RNA) where: Base-Base interactions energy: -205.986 where: short stacking energy: -88.342 Base-Backbone interact. energy: -0.137 local terms energy: -107.628348 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -114.785747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.785747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.785747 (E_RNA) where: Base-Base interactions energy: -51.163 where: short stacking energy: -43.533 Base-Backbone interact. energy: -0.029 local terms energy: -63.594046 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -3.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -120.455893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.455893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.455893 (E_RNA) where: Base-Base interactions energy: -49.859 where: short stacking energy: -27.234 Base-Backbone interact. energy: -0.443 local terms energy: -70.153431 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: 2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -114.681752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.681752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.681752 (E_RNA) where: Base-Base interactions energy: -42.185 where: short stacking energy: -40.036 Base-Backbone interact. energy: 2.681 local terms energy: -75.178026 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -15.488 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: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -383.907276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.907276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.907276 (E_RNA) where: Base-Base interactions energy: -257.085 where: short stacking energy: -115.755 Base-Backbone interact. energy: -0.113 local terms energy: -126.709609 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -19.626 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: 2, replica: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -390.921809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.921809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.921809 (E_RNA) where: Base-Base interactions energy: -265.034 where: short stacking energy: -112.690 Base-Backbone interact. energy: -0.964 local terms energy: -124.924126 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -372.923302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.923302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.923302 (E_RNA) where: Base-Base interactions energy: -257.664 where: short stacking energy: -112.480 Base-Backbone interact. energy: -0.336 local terms energy: -114.923026 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -363.226814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.226814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.226814 (E_RNA) where: Base-Base interactions energy: -238.705 where: short stacking energy: -103.081 Base-Backbone interact. energy: -0.116 local terms energy: -124.405908 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -365.929073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.929073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.929073 (E_RNA) where: Base-Base interactions energy: -252.608 where: short stacking energy: -111.001 Base-Backbone interact. energy: 0.031 local terms energy: -113.352294 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -308.850850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.850850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.850850 (E_RNA) where: Base-Base interactions energy: -213.232 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.048 local terms energy: -95.570836 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -314.352112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.352112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.352112 (E_RNA) where: Base-Base interactions energy: -204.742 where: short stacking energy: -83.528 Base-Backbone interact. energy: -0.089 local terms energy: -109.521060 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -126.085037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.085037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.085037 (E_RNA) where: Base-Base interactions energy: -41.519 where: short stacking energy: -35.169 Base-Backbone interact. energy: -0.341 local terms energy: -84.224796 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -9.755 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: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -129.693060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.693060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.693060 (E_RNA) where: Base-Base interactions energy: -65.843 where: short stacking energy: -35.135 Base-Backbone interact. energy: -1.349 local terms energy: -62.500880 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: 1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -115.021396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.021396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.021396 (E_RNA) where: Base-Base interactions energy: -43.980 where: short stacking energy: -35.933 Base-Backbone interact. energy: 0.554 local terms energy: -71.594648 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: 2.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -399.167646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.167646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.167646 (E_RNA) where: Base-Base interactions energy: -266.963 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.437 local terms energy: -131.767191 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -400.536922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.536922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.536922 (E_RNA) where: Base-Base interactions energy: -277.514 where: short stacking energy: -123.253 Base-Backbone interact. energy: -0.294 local terms energy: -122.729337 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -17.349 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -371.357913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.357913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.357913 (E_RNA) where: Base-Base interactions energy: -251.773 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.024 local terms energy: -119.561178 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -18.253 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -358.037644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.037644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.037644 (E_RNA) where: Base-Base interactions energy: -244.088 where: short stacking energy: -107.685 Base-Backbone interact. energy: -0.104 local terms energy: -113.845275 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -17.932 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: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -360.735040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.735040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.735040 (E_RNA) where: Base-Base interactions energy: -243.256 where: short stacking energy: -98.729 Base-Backbone interact. energy: -0.054 local terms energy: -117.425694 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -28.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -329.934334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.934334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.934334 (E_RNA) where: Base-Base interactions energy: -216.323 where: short stacking energy: -89.987 Base-Backbone interact. energy: -0.072 local terms energy: -113.539114 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -322.104719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.104719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.104719 (E_RNA) where: Base-Base interactions energy: -217.604 where: short stacking energy: -80.013 Base-Backbone interact. energy: -0.264 local terms energy: -104.236364 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -145.048727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.048727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.048727 (E_RNA) where: Base-Base interactions energy: -64.263 where: short stacking energy: -49.624 Base-Backbone interact. energy: -0.506 local terms energy: -80.279944 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -119.308143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.308143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.308143 (E_RNA) where: Base-Base interactions energy: -54.842 where: short stacking energy: -49.827 Base-Backbone interact. energy: -0.431 local terms energy: -64.035072 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -6.656 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: 125 Temperature: 1.350000 Total energy: -113.666465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.666465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.666465 (E_RNA) where: Base-Base interactions energy: -39.888 where: short stacking energy: -32.089 Base-Backbone interact. energy: -0.413 local terms energy: -73.365747 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -2.658 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: 126 Temperature: 0.900000 Total energy: -395.531161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.531161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.531161 (E_RNA) where: Base-Base interactions energy: -264.155 where: short stacking energy: -123.261 Base-Backbone interact. energy: 0.398 local terms energy: -131.773898 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -21.601 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -372.255146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.255146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.255146 (E_RNA) where: Base-Base interactions energy: -262.847 where: short stacking energy: -115.487 Base-Backbone interact. energy: -0.001 local terms energy: -109.407242 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -382.942771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.942771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.942771 (E_RNA) where: Base-Base interactions energy: -259.108 where: short stacking energy: -114.408 Base-Backbone interact. energy: -0.068 local terms energy: -123.767405 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -368.960655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.960655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.960655 (E_RNA) where: Base-Base interactions energy: -245.977 where: short stacking energy: -114.102 Base-Backbone interact. energy: -0.022 local terms energy: -122.961585 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -356.757470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.757470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.757470 (E_RNA) where: Base-Base interactions energy: -243.650 where: short stacking energy: -110.652 Base-Backbone interact. energy: 0.798 local terms energy: -113.905013 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -34.524 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: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -336.554325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.554325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.554325 (E_RNA) where: Base-Base interactions energy: -236.762 where: short stacking energy: -102.291 Base-Backbone interact. energy: 0.331 local terms energy: -100.122442 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -291.992817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.992817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.992817 (E_RNA) where: Base-Base interactions energy: -201.800 where: short stacking energy: -80.787 Base-Backbone interact. energy: -0.257 local terms energy: -89.936040 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -119.168927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.168927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.168927 (E_RNA) where: Base-Base interactions energy: -40.645 where: short stacking energy: -26.810 Base-Backbone interact. energy: -0.556 local terms energy: -77.967924 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -2.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -115.777308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.777308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.777308 (E_RNA) where: Base-Base interactions energy: -48.049 where: short stacking energy: -37.233 Base-Backbone interact. energy: -0.190 local terms energy: -67.538380 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -110.696642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.696642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.696642 (E_RNA) where: Base-Base interactions energy: -37.987 where: short stacking energy: -22.393 Base-Backbone interact. energy: -0.123 local terms energy: -72.586561 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: 8.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -395.369551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.369551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.369551 (E_RNA) where: Base-Base interactions energy: -269.108 where: short stacking energy: -126.489 Base-Backbone interact. energy: -0.856 local terms energy: -125.405106 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -380.909809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.909809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.909809 (E_RNA) where: Base-Base interactions energy: -261.510 where: short stacking energy: -117.703 Base-Backbone interact. energy: -0.690 local terms energy: -118.709988 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -382.743273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.743273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.743273 (E_RNA) where: Base-Base interactions energy: -265.775 where: short stacking energy: -120.673 Base-Backbone interact. energy: -0.087 local terms energy: -116.881889 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -362.744014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.744014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.744014 (E_RNA) where: Base-Base interactions energy: -251.207 where: short stacking energy: -109.918 Base-Backbone interact. energy: -0.626 local terms energy: -110.910405 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -365.088687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.088687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.088687 (E_RNA) where: Base-Base interactions energy: -252.769 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.488 local terms energy: -111.831250 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -35.776 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: 6 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -316.442246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.442246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.442246 (E_RNA) where: Base-Base interactions energy: -211.174 where: short stacking energy: -84.790 Base-Backbone interact. energy: -1.275 local terms energy: -103.992898 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -18.145 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -24.001 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: 127 Temperature: 1.200000 Total energy: -299.397604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.397604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.397604 (E_RNA) where: Base-Base interactions energy: -199.141 where: short stacking energy: -85.521 Base-Backbone interact. energy: -0.336 local terms energy: -99.920122 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -21.747 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: 8, replica: 4 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -116.226608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.226608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.226608 (E_RNA) where: Base-Base interactions energy: -40.747 where: short stacking energy: -24.045 Base-Backbone interact. energy: 0.782 local terms energy: -76.261957 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -116.782834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.782834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.782834 (E_RNA) where: Base-Base interactions energy: -39.879 where: short stacking energy: -38.250 Base-Backbone interact. energy: -1.382 local terms energy: -75.522664 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -4.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -105.109961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.109961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.109961 (E_RNA) where: Base-Base interactions energy: -29.243 where: short stacking energy: -24.962 Base-Backbone interact. energy: -0.514 local terms energy: -75.352449 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -389.666346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.666346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.666346 (E_RNA) where: Base-Base interactions energy: -267.806 where: short stacking energy: -125.750 Base-Backbone interact. energy: -0.003 local terms energy: -121.857854 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -398.059307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.059307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.059307 (E_RNA) where: Base-Base interactions energy: -268.610 where: short stacking energy: -120.859 Base-Backbone interact. energy: -0.113 local terms energy: -129.335512 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.544 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: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -380.720035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.720035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.720035 (E_RNA) where: Base-Base interactions energy: -256.528 where: short stacking energy: -119.658 Base-Backbone interact. energy: -0.216 local terms energy: -123.976035 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -35.409 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: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -375.016889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.016889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.016889 (E_RNA) where: Base-Base interactions energy: -257.935 where: short stacking energy: -112.888 Base-Backbone interact. energy: -0.517 local terms energy: -116.565564 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -33.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -362.626643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.626643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.626643 (E_RNA) where: Base-Base interactions energy: -245.716 where: short stacking energy: -107.171 Base-Backbone interact. energy: -0.294 local terms energy: -116.616919 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -312.034395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.034395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.034395 (E_RNA) where: Base-Base interactions energy: -218.564 where: short stacking energy: -90.111 Base-Backbone interact. energy: -0.195 local terms energy: -93.274522 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -298.041902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.041902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.041902 (E_RNA) where: Base-Base interactions energy: -184.256 where: short stacking energy: -79.925 Base-Backbone interact. energy: -2.069 local terms energy: -111.717221 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -137.716244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.716244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.716244 (E_RNA) where: Base-Base interactions energy: -56.678 where: short stacking energy: -40.479 Base-Backbone interact. energy: -0.299 local terms energy: -80.739190 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -114.984811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.984811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.984811 (E_RNA) where: Base-Base interactions energy: -46.118 where: short stacking energy: -40.305 Base-Backbone interact. energy: -1.360 local terms energy: -67.506531 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -15.599 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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -108.324886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.324886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.324886 (E_RNA) where: Base-Base interactions energy: -42.495 where: short stacking energy: -36.792 Base-Backbone interact. energy: -0.890 local terms energy: -64.939955 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -382.335730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.335730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.335730 (E_RNA) where: Base-Base interactions energy: -259.635 where: short stacking energy: -118.597 Base-Backbone interact. energy: -0.427 local terms energy: -122.272988 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -14.090 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: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -385.103281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.103281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.103281 (E_RNA) where: Base-Base interactions energy: -258.672 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.003 local terms energy: -126.427701 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -35.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -378.156890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.156890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.156890 (E_RNA) where: Base-Base interactions energy: -250.951 where: short stacking energy: -120.674 Base-Backbone interact. energy: -1.313 local terms energy: -125.892550 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -368.582212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.582212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.582212 (E_RNA) where: Base-Base interactions energy: -259.005 where: short stacking energy: -117.644 Base-Backbone interact. energy: -0.002 local terms energy: -109.574971 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -375.714259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.714259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.714259 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -120.642 Base-Backbone interact. energy: -0.009 local terms energy: -107.678595 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -327.816632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.816632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.816632 (E_RNA) where: Base-Base interactions energy: -219.710 where: short stacking energy: -84.858 Base-Backbone interact. energy: -0.043 local terms energy: -108.063524 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -23.788 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: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -296.822724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.822724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.822724 (E_RNA) where: Base-Base interactions energy: -200.779 where: short stacking energy: -85.355 Base-Backbone interact. energy: -0.684 local terms energy: -95.360132 where: bonds (distance) C4'-P energy: -15.616 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -23.879 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: 4 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -122.951083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.951083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.951083 (E_RNA) where: Base-Base interactions energy: -51.235 where: short stacking energy: -46.882 Base-Backbone interact. energy: -0.186 local terms energy: -71.529708 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -9.767 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: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -114.358685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.358685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.358685 (E_RNA) where: Base-Base interactions energy: -42.213 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.675 local terms energy: -71.470982 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -105.525846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.525846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.525846 (E_RNA) where: Base-Base interactions energy: -36.971 where: short stacking energy: -35.509 Base-Backbone interact. energy: -0.654 local terms energy: -67.900962 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: 2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -396.127489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.127489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.127489 (E_RNA) where: Base-Base interactions energy: -266.864 where: short stacking energy: -118.933 Base-Backbone interact. energy: -2.133 local terms energy: -127.130807 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -38.698 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: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -389.855207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.855207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.855207 (E_RNA) where: Base-Base interactions energy: -264.777 where: short stacking energy: -112.093 Base-Backbone interact. energy: -0.758 local terms energy: -124.320336 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -370.764320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.764320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.764320 (E_RNA) where: Base-Base interactions energy: -261.518 where: short stacking energy: -118.223 Base-Backbone interact. energy: -0.079 local terms energy: -109.166797 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -365.398745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.398745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.398745 (E_RNA) where: Base-Base interactions energy: -248.003 where: short stacking energy: -111.108 Base-Backbone interact. energy: 0.054 local terms energy: -117.450085 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -325.162036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.162036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.162036 (E_RNA) where: Base-Base interactions energy: -227.670 where: short stacking energy: -99.982 Base-Backbone interact. energy: 1.601 local terms energy: -99.093141 where: bonds (distance) C4'-P energy: -11.923 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -359.161559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.161559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.161559 (E_RNA) where: Base-Base interactions energy: -245.000 where: short stacking energy: -108.808 Base-Backbone interact. energy: -0.010 local terms energy: -114.151579 where: bonds (distance) C4'-P energy: -16.874 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -29.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -320.330727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.330727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.330727 (E_RNA) where: Base-Base interactions energy: -214.153 where: short stacking energy: -98.346 Base-Backbone interact. energy: -0.146 local terms energy: -106.031943 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -29.728 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: 130 Temperature: 1.250000 Total energy: -118.605863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.605863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.605863 (E_RNA) where: Base-Base interactions energy: -46.645 where: short stacking energy: -46.521 Base-Backbone interact. energy: -0.701 local terms energy: -71.259489 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -2.756 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: 130 Temperature: 1.300000 Total energy: -105.130326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.130326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.130326 (E_RNA) where: Base-Base interactions energy: -33.577 where: short stacking energy: -31.610 Base-Backbone interact. energy: -0.306 local terms energy: -71.247588 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -13.933 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: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -102.727293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.727293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.727293 (E_RNA) where: Base-Base interactions energy: -42.119 where: short stacking energy: -28.894 Base-Backbone interact. energy: 0.049 local terms energy: -60.657277 where: bonds (distance) C4'-P energy: -9.889 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: 0.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -390.955118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.955118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.955118 (E_RNA) where: Base-Base interactions energy: -264.343 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.587 local terms energy: -126.025189 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -378.699268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.699268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.699268 (E_RNA) where: Base-Base interactions energy: -259.099 where: short stacking energy: -114.468 Base-Backbone interact. energy: -0.030 local terms energy: -119.570699 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -373.637531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.637531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.637531 (E_RNA) where: Base-Base interactions energy: -256.739 where: short stacking energy: -114.066 Base-Backbone interact. energy: 0.050 local terms energy: -116.947957 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -336.658591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.658591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.658591 (E_RNA) where: Base-Base interactions energy: -228.764 where: short stacking energy: -100.439 Base-Backbone interact. energy: 0.812 local terms energy: -108.705767 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -27.910 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -374.938808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.938808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.938808 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -113.759 Base-Backbone interact. energy: -0.149 local terms energy: -120.786642 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -347.260850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.260850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.260850 (E_RNA) where: Base-Base interactions energy: -235.955 where: short stacking energy: -102.595 Base-Backbone interact. energy: -0.467 local terms energy: -110.838928 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -312.985427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.985427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.985427 (E_RNA) where: Base-Base interactions energy: -207.278 where: short stacking energy: -92.009 Base-Backbone interact. energy: -0.940 local terms energy: -104.767359 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -15.028 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: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -133.327478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.327478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.327478 (E_RNA) where: Base-Base interactions energy: -54.019 where: short stacking energy: -43.228 Base-Backbone interact. energy: -0.156 local terms energy: -79.152330 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -111.062107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.062107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.062107 (E_RNA) where: Base-Base interactions energy: -37.793 where: short stacking energy: -21.727 Base-Backbone interact. energy: 2.772 local terms energy: -76.041738 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -3.799 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: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -121.561288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.561288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.561288 (E_RNA) where: Base-Base interactions energy: -41.625 where: short stacking energy: -34.538 Base-Backbone interact. energy: -0.183 local terms energy: -79.753852 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -4.355 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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -393.472954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.472954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.472954 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -123.050 Base-Backbone interact. energy: -0.043 local terms energy: -119.750305 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -381.008483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.008483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.008483 (E_RNA) where: Base-Base interactions energy: -254.908 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.852 local terms energy: -125.248775 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -372.885613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.885613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.885613 (E_RNA) where: Base-Base interactions energy: -255.822 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.004 local terms energy: -117.059381 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -347.097693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.097693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.097693 (E_RNA) where: Base-Base interactions energy: -244.361 where: short stacking energy: -98.901 Base-Backbone interact. energy: -0.309 local terms energy: -102.427970 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -29.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -365.887210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.887210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.887210 (E_RNA) where: Base-Base interactions energy: -249.659 where: short stacking energy: -109.040 Base-Backbone interact. energy: -0.220 local terms energy: -116.007878 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -32.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -359.175762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.175762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.175762 (E_RNA) where: Base-Base interactions energy: -238.948 where: short stacking energy: -105.299 Base-Backbone interact. energy: -0.065 local terms energy: -120.163050 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -330.482872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.482872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.482872 (E_RNA) where: Base-Base interactions energy: -232.453 where: short stacking energy: -86.144 Base-Backbone interact. energy: -0.122 local terms energy: -97.907891 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -24.255 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: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -123.493509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.493509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.493509 (E_RNA) where: Base-Base interactions energy: -49.639 where: short stacking energy: -46.659 Base-Backbone interact. energy: -0.228 local terms energy: -73.627106 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -127.194287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.194287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.194287 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -38.247 Base-Backbone interact. energy: -0.923 local terms energy: -80.350571 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -8.317 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -116.074660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.074660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.074660 (E_RNA) where: Base-Base interactions energy: -43.750 where: short stacking energy: -39.294 Base-Backbone interact. energy: -0.326 local terms energy: -71.998015 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: 0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -395.394122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.394122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.394122 (E_RNA) where: Base-Base interactions energy: -268.382 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.344 local terms energy: -126.668377 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -383.981532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.981532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.981532 (E_RNA) where: Base-Base interactions energy: -262.125 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.257 local terms energy: -121.598601 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -13.947 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: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -381.769946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.769946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.769946 (E_RNA) where: Base-Base interactions energy: -257.458 where: short stacking energy: -119.115 Base-Backbone interact. energy: -0.670 local terms energy: -123.642213 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -39.007 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -373.960679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.960679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.960679 (E_RNA) where: Base-Base interactions energy: -248.909 where: short stacking energy: -115.779 Base-Backbone interact. energy: -0.516 local terms energy: -124.535178 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -340.259444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.259444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.259444 (E_RNA) where: Base-Base interactions energy: -230.933 where: short stacking energy: -92.758 Base-Backbone interact. energy: -0.657 local terms energy: -108.669647 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -27.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -333.313386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.313386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.313386 (E_RNA) where: Base-Base interactions energy: -227.648 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.731 local terms energy: -104.934886 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -27.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -359.277516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.277516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.277516 (E_RNA) where: Base-Base interactions energy: -243.578 where: short stacking energy: -103.629 Base-Backbone interact. energy: -0.558 local terms energy: -115.142229 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -18.361 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: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -137.964591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.964591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.964591 (E_RNA) where: Base-Base interactions energy: -75.746 where: short stacking energy: -44.700 Base-Backbone interact. energy: -1.123 local terms energy: -61.095612 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -5.461 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -105.413122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.413122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.413122 (E_RNA) where: Base-Base interactions energy: -34.759 where: short stacking energy: -34.759 Base-Backbone interact. energy: 0.159 local terms energy: -70.813221 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -7.586 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: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -115.782071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.782071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.782071 (E_RNA) where: Base-Base interactions energy: -43.132 where: short stacking energy: -28.021 Base-Backbone interact. energy: -0.667 local terms energy: -71.982974 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -390.206545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.206545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.206545 (E_RNA) where: Base-Base interactions energy: -267.020 where: short stacking energy: -118.117 Base-Backbone interact. energy: -0.338 local terms energy: -122.849223 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -15.828 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: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -381.208792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.208792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.208792 (E_RNA) where: Base-Base interactions energy: -255.829 where: short stacking energy: -116.447 Base-Backbone interact. energy: -0.008 local terms energy: -125.372098 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -383.178093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.178093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.178093 (E_RNA) where: Base-Base interactions energy: -252.054 where: short stacking energy: -112.950 Base-Backbone interact. energy: -1.559 local terms energy: -129.565464 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -356.121722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.121722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.121722 (E_RNA) where: Base-Base interactions energy: -245.109 where: short stacking energy: -106.404 Base-Backbone interact. energy: -0.079 local terms energy: -110.934506 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -31.893 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -349.615027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.615027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.615027 (E_RNA) where: Base-Base interactions energy: -247.731 where: short stacking energy: -101.284 Base-Backbone interact. energy: -0.040 local terms energy: -101.844546 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -32.373 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: 6 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -337.516007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.516007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.516007 (E_RNA) where: Base-Base interactions energy: -225.743 where: short stacking energy: -91.112 Base-Backbone interact. energy: -2.288 local terms energy: -109.485450 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -345.898516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.898516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.898516 (E_RNA) where: Base-Base interactions energy: -242.818 where: short stacking energy: -105.586 Base-Backbone interact. energy: 1.059 local terms energy: -104.139279 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -133.311638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.311638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.311638 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -46.393 Base-Backbone interact. energy: -0.322 local terms energy: -75.809325 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -4.445 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: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -113.468615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.468615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.468615 (E_RNA) where: Base-Base interactions energy: -57.342 where: short stacking energy: -42.607 Base-Backbone interact. energy: 1.187 local terms energy: -57.313106 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -1.486 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: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -105.333396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.333396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.333396 (E_RNA) where: Base-Base interactions energy: -41.965 where: short stacking energy: -35.486 Base-Backbone interact. energy: 0.981 local terms energy: -64.348787 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: 0.975 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: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -392.039555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.039555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.039555 (E_RNA) where: Base-Base interactions energy: -265.735 where: short stacking energy: -117.914 Base-Backbone interact. energy: -0.260 local terms energy: -126.044660 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -389.860790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.860790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.860790 (E_RNA) where: Base-Base interactions energy: -267.881 where: short stacking energy: -124.780 Base-Backbone interact. energy: 1.002 local terms energy: -122.981786 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -383.768866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.768866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.768866 (E_RNA) where: Base-Base interactions energy: -262.007 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.004 local terms energy: -121.757726 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -368.688256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.688256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.688256 (E_RNA) where: Base-Base interactions energy: -250.067 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.411 local terms energy: -118.210174 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -331.619247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.619247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.619247 (E_RNA) where: Base-Base interactions energy: -220.274 where: short stacking energy: -82.251 Base-Backbone interact. energy: -0.021 local terms energy: -111.324189 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -318.899078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.899078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.899078 (E_RNA) where: Base-Base interactions energy: -219.626 where: short stacking energy: -85.365 Base-Backbone interact. energy: -0.184 local terms energy: -99.089029 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -313.518041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.518041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.518041 (E_RNA) where: Base-Base interactions energy: -216.993 where: short stacking energy: -91.596 Base-Backbone interact. energy: -0.720 local terms energy: -95.805443 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -26.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -128.723482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.723482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.723482 (E_RNA) where: Base-Base interactions energy: -43.561 where: short stacking energy: -43.561 Base-Backbone interact. energy: -0.137 local terms energy: -85.024930 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -10.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -112.529269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.529269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.529269 (E_RNA) where: Base-Base interactions energy: -38.493 where: short stacking energy: -35.593 Base-Backbone interact. energy: -0.277 local terms energy: -73.759016 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -3.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -97.409164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.409164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.409164 (E_RNA) where: Base-Base interactions energy: -28.549 where: short stacking energy: -22.058 Base-Backbone interact. energy: 0.577 local terms energy: -69.437772 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: 0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -391.811746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.811746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.811746 (E_RNA) where: Base-Base interactions energy: -263.640 where: short stacking energy: -116.118 Base-Backbone interact. energy: -0.001 local terms energy: -128.170885 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -38.286 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: 9 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -383.495893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.495893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.495893 (E_RNA) where: Base-Base interactions energy: -259.394 where: short stacking energy: -118.413 Base-Backbone interact. energy: 0.110 local terms energy: -124.212124 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -34.450 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: 136 Temperature: 1.000000 Total energy: -367.846155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.846155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.846155 (E_RNA) where: Base-Base interactions energy: -240.213 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.621 local terms energy: -127.012690 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -19.190 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: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -369.100566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.100566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.100566 (E_RNA) where: Base-Base interactions energy: -255.204 where: short stacking energy: -117.835 Base-Backbone interact. energy: -0.365 local terms energy: -113.531132 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -333.889293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.889293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.889293 (E_RNA) where: Base-Base interactions energy: -232.508 where: short stacking energy: -90.617 Base-Backbone interact. energy: -0.425 local terms energy: -100.955414 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -28.140 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: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -328.601250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.601250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.601250 (E_RNA) where: Base-Base interactions energy: -224.135 where: short stacking energy: -89.420 Base-Backbone interact. energy: 0.090 local terms energy: -104.556548 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -28.437 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -311.349559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.349559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.349559 (E_RNA) where: Base-Base interactions energy: -206.782 where: short stacking energy: -85.540 Base-Backbone interact. energy: -1.816 local terms energy: -102.751551 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -129.957607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.957607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.957607 (E_RNA) where: Base-Base interactions energy: -58.890 where: short stacking energy: -45.846 Base-Backbone interact. energy: 0.279 local terms energy: -71.346107 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -7.895 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: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -120.120673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.120673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.120673 (E_RNA) where: Base-Base interactions energy: -44.809 where: short stacking energy: -22.636 Base-Backbone interact. energy: -0.962 local terms energy: -74.350048 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: 4.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -102.902387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.902387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.902387 (E_RNA) where: Base-Base interactions energy: -37.468 where: short stacking energy: -25.151 Base-Backbone interact. energy: -0.229 local terms energy: -65.205882 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -384.990087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.990087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.990087 (E_RNA) where: Base-Base interactions energy: -267.089 where: short stacking energy: -114.754 Base-Backbone interact. energy: -0.540 local terms energy: -117.361521 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -11.158 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: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -383.582223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.582223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.582223 (E_RNA) where: Base-Base interactions energy: -256.413 where: short stacking energy: -114.695 Base-Backbone interact. energy: -0.743 local terms energy: -126.426288 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -35.877 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -387.102318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.102318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.102318 (E_RNA) where: Base-Base interactions energy: -263.708 where: short stacking energy: -118.515 Base-Backbone interact. energy: -0.685 local terms energy: -122.708837 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -364.272401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.272401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.272401 (E_RNA) where: Base-Base interactions energy: -254.303 where: short stacking energy: -108.521 Base-Backbone interact. energy: -0.345 local terms energy: -109.624557 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -327.996254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.996254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.996254 (E_RNA) where: Base-Base interactions energy: -214.813 where: short stacking energy: -90.583 Base-Backbone interact. energy: -0.256 local terms energy: -112.926854 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -343.293306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.293306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.293306 (E_RNA) where: Base-Base interactions energy: -240.954 where: short stacking energy: -110.312 Base-Backbone interact. energy: 0.745 local terms energy: -103.084414 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -29.899 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: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -316.818519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.818519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.818519 (E_RNA) where: Base-Base interactions energy: -211.365 where: short stacking energy: -84.846 Base-Backbone interact. energy: 0.077 local terms energy: -105.530248 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -124.926265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.926265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.926265 (E_RNA) where: Base-Base interactions energy: -53.517 where: short stacking energy: -37.023 Base-Backbone interact. energy: -1.246 local terms energy: -70.163165 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: 0.754 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: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -112.696182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.696182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.696182 (E_RNA) where: Base-Base interactions energy: -40.165 where: short stacking energy: -33.611 Base-Backbone interact. energy: 2.131 local terms energy: -74.662237 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -0.865 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: 137 Temperature: 1.350000 Total energy: -110.794551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.794551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.794551 (E_RNA) where: Base-Base interactions energy: -47.436 where: short stacking energy: -40.391 Base-Backbone interact. energy: 1.389 local terms energy: -64.746820 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -4.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -387.017899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.017899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.017899 (E_RNA) where: Base-Base interactions energy: -259.140 where: short stacking energy: -114.424 Base-Backbone interact. energy: 0.193 local terms energy: -128.070811 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -384.246196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.246196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.246196 (E_RNA) where: Base-Base interactions energy: -266.876 where: short stacking energy: -123.265 Base-Backbone interact. energy: -0.014 local terms energy: -117.355330 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -382.937443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.937443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.937443 (E_RNA) where: Base-Base interactions energy: -258.969 where: short stacking energy: -117.665 Base-Backbone interact. energy: 0.018 local terms energy: -123.986123 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.926 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: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -372.072876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.072876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.072876 (E_RNA) where: Base-Base interactions energy: -257.243 where: short stacking energy: -115.582 Base-Backbone interact. energy: -0.781 local terms energy: -114.048745 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -36.506 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -354.682651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.682651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.682651 (E_RNA) where: Base-Base interactions energy: -246.842 where: short stacking energy: -113.247 Base-Backbone interact. energy: -0.193 local terms energy: -107.647847 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -14.294 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: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -333.031002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.031002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.031002 (E_RNA) where: Base-Base interactions energy: -223.393 where: short stacking energy: -96.188 Base-Backbone interact. energy: -0.101 local terms energy: -109.536757 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -328.712126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.712126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.712126 (E_RNA) where: Base-Base interactions energy: -230.480 where: short stacking energy: -83.205 Base-Backbone interact. energy: -0.847 local terms energy: -97.385713 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -11.691 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -121.325325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.325325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.325325 (E_RNA) where: Base-Base interactions energy: -57.676 where: short stacking energy: -52.818 Base-Backbone interact. energy: -0.479 local terms energy: -63.169870 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -16.218 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -115.830702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.830702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.830702 (E_RNA) where: Base-Base interactions energy: -41.649 where: short stacking energy: -23.778 Base-Backbone interact. energy: -1.101 local terms energy: -73.080607 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -0.754 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: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -117.161494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.161494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.161494 (E_RNA) where: Base-Base interactions energy: -48.242 where: short stacking energy: -36.683 Base-Backbone interact. energy: -0.330 local terms energy: -68.589593 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -377.144982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.144982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.144982 (E_RNA) where: Base-Base interactions energy: -261.884 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.674 local terms energy: -114.587059 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -390.702239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.702239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.702239 (E_RNA) where: Base-Base interactions energy: -263.774 where: short stacking energy: -117.260 Base-Backbone interact. energy: -0.011 local terms energy: -126.917708 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -386.488653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.488653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.488653 (E_RNA) where: Base-Base interactions energy: -261.378 where: short stacking energy: -121.141 Base-Backbone interact. energy: -0.054 local terms energy: -125.056694 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -376.946059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.946059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.946059 (E_RNA) where: Base-Base interactions energy: -253.557 where: short stacking energy: -116.771 Base-Backbone interact. energy: -0.537 local terms energy: -122.851982 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -356.315879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.315879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.315879 (E_RNA) where: Base-Base interactions energy: -240.628 where: short stacking energy: -103.394 Base-Backbone interact. energy: -0.326 local terms energy: -115.362185 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -332.699579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.699579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.699579 (E_RNA) where: Base-Base interactions energy: -222.287 where: short stacking energy: -87.816 Base-Backbone interact. energy: -1.241 local terms energy: -109.171440 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -25.854 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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -297.092298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.092298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.092298 (E_RNA) where: Base-Base interactions energy: -201.485 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.054 local terms energy: -95.552795 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -134.865798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.865798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.865798 (E_RNA) where: Base-Base interactions energy: -53.494 where: short stacking energy: -42.413 Base-Backbone interact. energy: -0.088 local terms energy: -81.283435 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -3.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -117.811429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.811429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.811429 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -37.157 Base-Backbone interact. energy: -0.092 local terms energy: -68.261670 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -113.787603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.787603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.787603 (E_RNA) where: Base-Base interactions energy: -59.227 where: short stacking energy: -54.352 Base-Backbone interact. energy: 1.034 local terms energy: -55.594034 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -2.777 tors. eta vs tors. theta energy: -7.291 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -384.977428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.977428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.977428 (E_RNA) where: Base-Base interactions energy: -258.377 where: short stacking energy: -114.611 Base-Backbone interact. energy: 0.247 local terms energy: -126.847238 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -18.615 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: 2, replica: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -386.260213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.260213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.260213 (E_RNA) where: Base-Base interactions energy: -266.362 where: short stacking energy: -120.146 Base-Backbone interact. energy: -0.069 local terms energy: -119.829200 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -31.726 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -374.603517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.603517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.603517 (E_RNA) where: Base-Base interactions energy: -251.010 where: short stacking energy: -110.091 Base-Backbone interact. energy: -0.003 local terms energy: -123.590836 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -31.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -377.850067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.850067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.850067 (E_RNA) where: Base-Base interactions energy: -260.067 where: short stacking energy: -112.951 Base-Backbone interact. energy: -0.005 local terms energy: -117.778362 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -327.125306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.125306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.125306 (E_RNA) where: Base-Base interactions energy: -221.125 where: short stacking energy: -99.144 Base-Backbone interact. energy: -0.225 local terms energy: -105.775972 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -355.222012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.222012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.222012 (E_RNA) where: Base-Base interactions energy: -244.331 where: short stacking energy: -111.868 Base-Backbone interact. energy: -0.530 local terms energy: -110.360688 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -308.751578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.751578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.751578 (E_RNA) where: Base-Base interactions energy: -205.296 where: short stacking energy: -76.399 Base-Backbone interact. energy: -0.273 local terms energy: -103.182044 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -23.466 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: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -121.987699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.987699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.987699 (E_RNA) where: Base-Base interactions energy: -50.367 where: short stacking energy: -42.399 Base-Backbone interact. energy: -1.381 local terms energy: -70.239662 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: 0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -103.446367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.446367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.446367 (E_RNA) where: Base-Base interactions energy: -38.488 where: short stacking energy: -36.813 Base-Backbone interact. energy: -0.371 local terms energy: -64.587021 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -11.051 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: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -98.409316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.409316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.409316 (E_RNA) where: Base-Base interactions energy: -35.892 where: short stacking energy: -31.321 Base-Backbone interact. energy: -0.778 local terms energy: -61.740050 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: 4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -384.603870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.603870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.603870 (E_RNA) where: Base-Base interactions energy: -267.481 where: short stacking energy: -110.335 Base-Backbone interact. energy: -1.637 local terms energy: -115.485974 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -17.845 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -388.851438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.851438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.851438 (E_RNA) where: Base-Base interactions energy: -266.350 where: short stacking energy: -116.512 Base-Backbone interact. energy: 2.545 local terms energy: -125.046477 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -382.453438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.453438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.453438 (E_RNA) where: Base-Base interactions energy: -271.527 where: short stacking energy: -119.243 Base-Backbone interact. energy: -0.002 local terms energy: -110.924584 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -35.455 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: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -363.463771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.463771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.463771 (E_RNA) where: Base-Base interactions energy: -243.477 where: short stacking energy: -106.893 Base-Backbone interact. energy: -0.626 local terms energy: -119.360862 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -318.822721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.822721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.822721 (E_RNA) where: Base-Base interactions energy: -220.312 where: short stacking energy: -90.813 Base-Backbone interact. energy: 0.630 local terms energy: -99.140586 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -28.532 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: 6 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -315.330498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.330498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.330498 (E_RNA) where: Base-Base interactions energy: -218.558 where: short stacking energy: -92.597 Base-Backbone interact. energy: -1.695 local terms energy: -95.077454 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -8.707 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -342.164057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.164057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.164057 (E_RNA) where: Base-Base interactions energy: -240.591 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.067 local terms energy: -101.506444 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -129.233002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.233002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.233002 (E_RNA) where: Base-Base interactions energy: -51.879 where: short stacking energy: -49.312 Base-Backbone interact. energy: -0.220 local terms energy: -77.134123 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -12.429 flat angles P-C4'-P energy: -17.123 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -118.680334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.680334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.680334 (E_RNA) where: Base-Base interactions energy: -51.989 where: short stacking energy: -29.415 Base-Backbone interact. energy: 0.790 local terms energy: -67.481895 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -105.486877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.486877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486877 (E_RNA) where: Base-Base interactions energy: -36.521 where: short stacking energy: -36.521 Base-Backbone interact. energy: -0.336 local terms energy: -68.630126 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -8.884 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -390.371269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.371269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.371269 (E_RNA) where: Base-Base interactions energy: -264.841 where: short stacking energy: -121.763 Base-Backbone interact. energy: -1.540 local terms energy: -123.989715 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -35.539 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: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -387.564181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.564181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.564181 (E_RNA) where: Base-Base interactions energy: -260.730 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.356 local terms energy: -126.478239 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -377.039184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.039184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.039184 (E_RNA) where: Base-Base interactions energy: -251.349 where: short stacking energy: -114.969 Base-Backbone interact. energy: -0.040 local terms energy: -125.650462 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -33.976 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: 4, replica: 9 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -369.872149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.872149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.872149 (E_RNA) where: Base-Base interactions energy: -249.888 where: short stacking energy: -113.367 Base-Backbone interact. energy: -0.007 local terms energy: -119.976509 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -318.231656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.231656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.231656 (E_RNA) where: Base-Base interactions energy: -211.023 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.451 local terms energy: -106.757802 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -307.465492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.465492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.465492 (E_RNA) where: Base-Base interactions energy: -214.713 where: short stacking energy: -89.087 Base-Backbone interact. energy: 1.234 local terms energy: -93.986167 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -343.988832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.988832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.988832 (E_RNA) where: Base-Base interactions energy: -237.921 where: short stacking energy: -110.667 Base-Backbone interact. energy: 0.003 local terms energy: -106.070359 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -127.543255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.543255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.543255 (E_RNA) where: Base-Base interactions energy: -45.157 where: short stacking energy: -40.404 Base-Backbone interact. energy: -0.580 local terms energy: -81.806431 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -9.384 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: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -111.556904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.556904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.556904 (E_RNA) where: Base-Base interactions energy: -42.013 where: short stacking energy: -34.808 Base-Backbone interact. energy: 0.378 local terms energy: -69.922281 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -107.330692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.330692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.330692 (E_RNA) where: Base-Base interactions energy: -25.024 where: short stacking energy: -23.526 Base-Backbone interact. energy: -1.235 local terms energy: -81.071166 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -4.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -390.396551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.396551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.396551 (E_RNA) where: Base-Base interactions energy: -266.491 where: short stacking energy: -114.042 Base-Backbone interact. energy: -0.017 local terms energy: -123.888589 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -35.273 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -375.307429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.307429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.307429 (E_RNA) where: Base-Base interactions energy: -251.902 where: short stacking energy: -106.321 Base-Backbone interact. energy: -0.206 local terms energy: -123.199737 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -372.714978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.714978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.714978 (E_RNA) where: Base-Base interactions energy: -259.581 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.057 local terms energy: -113.077461 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -370.858427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.858427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.858427 (E_RNA) where: Base-Base interactions energy: -254.995 where: short stacking energy: -112.203 Base-Backbone interact. energy: -0.101 local terms energy: -115.762452 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -306.347802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.347802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.347802 (E_RNA) where: Base-Base interactions energy: -202.701 where: short stacking energy: -82.317 Base-Backbone interact. energy: -1.101 local terms energy: -102.545848 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -342.771859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.771859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.771859 (E_RNA) where: Base-Base interactions energy: -232.641 where: short stacking energy: -105.608 Base-Backbone interact. energy: -0.036 local terms energy: -110.095554 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -31.556 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: 143 Temperature: 1.200000 Total energy: -302.166930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.166930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.166930 (E_RNA) where: Base-Base interactions energy: -205.120 where: short stacking energy: -72.538 Base-Backbone interact. energy: -1.526 local terms energy: -95.520139 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -124.517221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.517221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.517221 (E_RNA) where: Base-Base interactions energy: -53.007 where: short stacking energy: -40.348 Base-Backbone interact. energy: 0.148 local terms energy: -71.658326 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: 4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -118.208310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.208310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.208310 (E_RNA) where: Base-Base interactions energy: -53.619 where: short stacking energy: -40.399 Base-Backbone interact. energy: -0.153 local terms energy: -64.435976 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -109.053091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.053091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.053091 (E_RNA) where: Base-Base interactions energy: -37.662 where: short stacking energy: -35.053 Base-Backbone interact. energy: -0.026 local terms energy: -71.364658 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -387.817319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.817319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.817319 (E_RNA) where: Base-Base interactions energy: -265.066 where: short stacking energy: -124.884 Base-Backbone interact. energy: -0.178 local terms energy: -122.573321 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -379.818821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.818821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.818821 (E_RNA) where: Base-Base interactions energy: -251.933 where: short stacking energy: -118.161 Base-Backbone interact. energy: -0.025 local terms energy: -127.861081 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -384.533103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.533103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.533103 (E_RNA) where: Base-Base interactions energy: -258.298 where: short stacking energy: -118.219 Base-Backbone interact. energy: -0.512 local terms energy: -125.723021 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -19.522 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: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -379.166179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.166179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.166179 (E_RNA) where: Base-Base interactions energy: -258.583 where: short stacking energy: -109.939 Base-Backbone interact. energy: -0.355 local terms energy: -120.228553 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -36.790 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -361.192729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.192729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.192729 (E_RNA) where: Base-Base interactions energy: -250.334 where: short stacking energy: -109.815 Base-Backbone interact. energy: -0.071 local terms energy: -110.788058 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -306.765373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.765373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.765373 (E_RNA) where: Base-Base interactions energy: -216.098 where: short stacking energy: -79.286 Base-Backbone interact. energy: -0.442 local terms energy: -90.225083 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -301.392196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.392196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.392196 (E_RNA) where: Base-Base interactions energy: -205.530 where: short stacking energy: -90.321 Base-Backbone interact. energy: -0.822 local terms energy: -95.040164 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -127.605707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.605707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.605707 (E_RNA) where: Base-Base interactions energy: -47.301 where: short stacking energy: -47.258 Base-Backbone interact. energy: -0.064 local terms energy: -80.240647 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -9.900 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -117.424064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.424064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.424064 (E_RNA) where: Base-Base interactions energy: -45.066 where: short stacking energy: -38.755 Base-Backbone interact. energy: 0.064 local terms energy: -72.421908 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: 1.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -173.539589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.539589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.539589 (E_RNA) where: Base-Base interactions energy: -91.135 where: short stacking energy: -46.478 Base-Backbone interact. energy: -0.677 local terms energy: -81.727744 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -9.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -392.939704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.939704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.939704 (E_RNA) where: Base-Base interactions energy: -275.321 where: short stacking energy: -117.691 Base-Backbone interact. energy: -0.267 local terms energy: -117.352128 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -13.118 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: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -392.802215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.802215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.802215 (E_RNA) where: Base-Base interactions energy: -268.298 where: short stacking energy: -125.061 Base-Backbone interact. energy: -0.582 local terms energy: -123.921655 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -365.687276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.687276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.687276 (E_RNA) where: Base-Base interactions energy: -260.235 where: short stacking energy: -112.269 Base-Backbone interact. energy: -0.163 local terms energy: -105.289214 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -368.970739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.970739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.970739 (E_RNA) where: Base-Base interactions energy: -248.939 where: short stacking energy: -109.613 Base-Backbone interact. energy: -0.100 local terms energy: -119.931463 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -33.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -366.130765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.130765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.130765 (E_RNA) where: Base-Base interactions energy: -246.127 where: short stacking energy: -108.839 Base-Backbone interact. energy: -0.713 local terms energy: -119.291012 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -322.302157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.302157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.302157 (E_RNA) where: Base-Base interactions energy: -210.737 where: short stacking energy: -100.000 Base-Backbone interact. energy: 0.019 local terms energy: -111.583683 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -31.165 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: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -310.920982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.920982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.920982 (E_RNA) where: Base-Base interactions energy: -207.990 where: short stacking energy: -92.133 Base-Backbone interact. energy: 0.214 local terms energy: -103.144755 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -22.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -149.944692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.944692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.944692 (E_RNA) where: Base-Base interactions energy: -74.415 where: short stacking energy: -42.552 Base-Backbone interact. energy: 0.292 local terms energy: -75.822088 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -117.225136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.225136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.225136 (E_RNA) where: Base-Base interactions energy: -51.027 where: short stacking energy: -37.848 Base-Backbone interact. energy: -0.350 local terms energy: -65.847462 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -166.203583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.203583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.203583 (E_RNA) where: Base-Base interactions energy: -96.106 where: short stacking energy: -57.585 Base-Backbone interact. energy: -0.793 local terms energy: -69.304815 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -8.743 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: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -395.769795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.769795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.769795 (E_RNA) where: Base-Base interactions energy: -271.931 where: short stacking energy: -120.986 Base-Backbone interact. energy: 1.205 local terms energy: -125.043351 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -388.781750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.781750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.781750 (E_RNA) where: Base-Base interactions energy: -265.354 where: short stacking energy: -112.233 Base-Backbone interact. energy: -0.004 local terms energy: -123.423820 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -33.355 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: 146 Temperature: 1.000000 Total energy: -375.519362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.519362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.519362 (E_RNA) where: Base-Base interactions energy: -258.994 where: short stacking energy: -112.117 Base-Backbone interact. energy: -0.001 local terms energy: -116.523515 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -36.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -381.205375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.205375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.205375 (E_RNA) where: Base-Base interactions energy: -255.550 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.085 local terms energy: -125.570367 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -21.496 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: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -314.042300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.042300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.042300 (E_RNA) where: Base-Base interactions energy: -210.786 where: short stacking energy: -91.860 Base-Backbone interact. energy: -0.115 local terms energy: -103.141738 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -356.783060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.783060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.783060 (E_RNA) where: Base-Base interactions energy: -244.355 where: short stacking energy: -107.628 Base-Backbone interact. energy: 0.143 local terms energy: -112.571654 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -141.717412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.717412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.717412 (E_RNA) where: Base-Base interactions energy: -72.364 where: short stacking energy: -47.732 Base-Backbone interact. energy: -0.141 local terms energy: -69.211758 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -1.100 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: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -292.693826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.693826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.693826 (E_RNA) where: Base-Base interactions energy: -198.348 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.480 local terms energy: -93.865682 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -114.201364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.201364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.201364 (E_RNA) where: Base-Base interactions energy: -46.328 where: short stacking energy: -35.865 Base-Backbone interact. energy: 0.848 local terms energy: -68.722186 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -112.502516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.502516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.502516 (E_RNA) where: Base-Base interactions energy: -41.936 where: short stacking energy: -37.206 Base-Backbone interact. energy: -0.512 local terms energy: -70.055032 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -394.065540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.065540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.065540 (E_RNA) where: Base-Base interactions energy: -262.400 where: short stacking energy: -113.632 Base-Backbone interact. energy: -0.514 local terms energy: -131.151154 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -380.170897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.170897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.170897 (E_RNA) where: Base-Base interactions energy: -258.478 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.021 local terms energy: -121.671741 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.140 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: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -376.403027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.403027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.403027 (E_RNA) where: Base-Base interactions energy: -256.002 where: short stacking energy: -119.146 Base-Backbone interact. energy: -1.115 local terms energy: -119.286114 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -370.824435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.824435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.824435 (E_RNA) where: Base-Base interactions energy: -254.405 where: short stacking energy: -117.892 Base-Backbone interact. energy: -0.013 local terms energy: -116.405960 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -349.943299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.943299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.943299 (E_RNA) where: Base-Base interactions energy: -233.109 where: short stacking energy: -99.109 Base-Backbone interact. energy: -1.088 local terms energy: -115.746483 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -339.669024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.669024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.669024 (E_RNA) where: Base-Base interactions energy: -231.344 where: short stacking energy: -100.206 Base-Backbone interact. energy: -0.664 local terms energy: -107.660855 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -11.761 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: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -125.833598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.833598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.833598 (E_RNA) where: Base-Base interactions energy: -47.022 where: short stacking energy: -32.909 Base-Backbone interact. energy: 0.495 local terms energy: -79.307313 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -300.399856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.399856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.399856 (E_RNA) where: Base-Base interactions energy: -208.444 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.337 local terms energy: -91.619276 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -108.609397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.609397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.609397 (E_RNA) where: Base-Base interactions energy: -42.268 where: short stacking energy: -33.713 Base-Backbone interact. energy: -0.298 local terms energy: -66.043056 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -3.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -112.281554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.281554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.281554 (E_RNA) where: Base-Base interactions energy: -43.724 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.393 local terms energy: -68.164089 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: 1.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -399.255931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.255931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.255931 (E_RNA) where: Base-Base interactions energy: -271.276 where: short stacking energy: -122.284 Base-Backbone interact. energy: -0.000 local terms energy: -127.979757 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -381.072785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.072785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.072785 (E_RNA) where: Base-Base interactions energy: -256.507 where: short stacking energy: -123.324 Base-Backbone interact. energy: -0.783 local terms energy: -123.783011 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -381.319135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.319135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.319135 (E_RNA) where: Base-Base interactions energy: -261.342 where: short stacking energy: -124.979 Base-Backbone interact. energy: -0.295 local terms energy: -119.682164 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -19.387 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -378.817883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.817883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.817883 (E_RNA) where: Base-Base interactions energy: -262.613 where: short stacking energy: -115.236 Base-Backbone interact. energy: -0.237 local terms energy: -115.968034 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -348.658547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.658547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.658547 (E_RNA) where: Base-Base interactions energy: -230.022 where: short stacking energy: -97.310 Base-Backbone interact. energy: -0.470 local terms energy: -118.166665 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -34.524 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: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -315.173318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.173318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.173318 (E_RNA) where: Base-Base interactions energy: -220.037 where: short stacking energy: -93.164 Base-Backbone interact. energy: -0.429 local terms energy: -94.707369 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -296.169936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.169936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.169936 (E_RNA) where: Base-Base interactions energy: -194.963 where: short stacking energy: -73.553 Base-Backbone interact. energy: -1.679 local terms energy: -99.528182 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -140.629070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.629070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.629070 (E_RNA) where: Base-Base interactions energy: -66.414 where: short stacking energy: -50.422 Base-Backbone interact. energy: -0.490 local terms energy: -73.724879 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -117.163134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.163134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.163134 (E_RNA) where: Base-Base interactions energy: -42.217 where: short stacking energy: -36.910 Base-Backbone interact. energy: -1.019 local terms energy: -73.927475 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -116.672186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.672186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.672186 (E_RNA) where: Base-Base interactions energy: -58.785 where: short stacking energy: -39.977 Base-Backbone interact. energy: -0.133 local terms energy: -57.754363 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -0.138 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: 149 Temperature: 0.900000 Total energy: -391.148332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.148332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.148332 (E_RNA) where: Base-Base interactions energy: -265.472 where: short stacking energy: -124.214 Base-Backbone interact. energy: -0.045 local terms energy: -125.630716 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -380.405671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.405671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.405671 (E_RNA) where: Base-Base interactions energy: -260.593 where: short stacking energy: -120.759 Base-Backbone interact. energy: -0.005 local terms energy: -119.807784 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -32.539 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: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -374.260482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.260482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.260482 (E_RNA) where: Base-Base interactions energy: -252.528 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.220 local terms energy: -121.511998 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -366.471997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.471997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.471997 (E_RNA) where: Base-Base interactions energy: -247.616 where: short stacking energy: -111.212 Base-Backbone interact. energy: -0.017 local terms energy: -118.838395 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -351.060335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.060335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.060335 (E_RNA) where: Base-Base interactions energy: -237.037 where: short stacking energy: -99.438 Base-Backbone interact. energy: -0.191 local terms energy: -113.832787 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -317.967914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.967914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.967914 (E_RNA) where: Base-Base interactions energy: -231.676 where: short stacking energy: -99.641 Base-Backbone interact. energy: -0.692 local terms energy: -85.599881 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -295.742177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.742177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.742177 (E_RNA) where: Base-Base interactions energy: -200.824 where: short stacking energy: -81.912 Base-Backbone interact. energy: -0.199 local terms energy: -94.718936 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.790 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -139.370505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.370505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.370505 (E_RNA) where: Base-Base interactions energy: -56.963 where: short stacking energy: -35.554 Base-Backbone interact. energy: -1.437 local terms energy: -80.970558 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -5.577 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: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -113.450208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.450208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.450208 (E_RNA) where: Base-Base interactions energy: -43.762 where: short stacking energy: -37.549 Base-Backbone interact. energy: -0.208 local terms energy: -69.480410 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -3.309 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -112.943424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.943424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.943424 (E_RNA) where: Base-Base interactions energy: -29.400 where: short stacking energy: -22.449 Base-Backbone interact. energy: -1.525 local terms energy: -82.018706 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -387.075167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.075167 (E_RNA) where: Base-Base interactions energy: -260.775 where: short stacking energy: -118.763 Base-Backbone interact. energy: -0.134 local terms energy: -126.165767 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -387.104774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.104774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.104774 (E_RNA) where: Base-Base interactions energy: -263.747 where: short stacking energy: -122.831 Base-Backbone interact. energy: -0.485 local terms energy: -122.872830 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -38.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -377.912310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.912310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.912310 (E_RNA) where: Base-Base interactions energy: -252.751 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.655 local terms energy: -124.507090 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -380.729660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.729660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.729660 (E_RNA) where: Base-Base interactions energy: -260.111 where: short stacking energy: -121.237 Base-Backbone interact. energy: -0.401 local terms energy: -120.217376 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -350.107548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.107548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.107548 (E_RNA) where: Base-Base interactions energy: -227.346 where: short stacking energy: -102.272 Base-Backbone interact. energy: -0.045 local terms energy: -122.716619 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -314.618064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.618064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.618064 (E_RNA) where: Base-Base interactions energy: -215.574 where: short stacking energy: -90.614 Base-Backbone interact. energy: -0.385 local terms energy: -98.659593 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -316.878337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.878337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.878337 (E_RNA) where: Base-Base interactions energy: -206.207 where: short stacking energy: -87.560 Base-Backbone interact. energy: -1.370 local terms energy: -109.301051 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -123.671740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.671740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.671740 (E_RNA) where: Base-Base interactions energy: -52.606 where: short stacking energy: -42.828 Base-Backbone interact. energy: -0.418 local terms energy: -70.648347 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -11.377 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -120.385531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.385531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.385531 (E_RNA) where: Base-Base interactions energy: -50.483 where: short stacking energy: -44.410 Base-Backbone interact. energy: -0.374 local terms energy: -69.528339 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -5.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -125.314565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.314565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.314565 (E_RNA) where: Base-Base interactions energy: -46.908 where: short stacking energy: -46.908 Base-Backbone interact. energy: -0.019 local terms energy: -78.387633 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -3.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -390.283402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.283402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.283402 (E_RNA) where: Base-Base interactions energy: -259.535 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.005 local terms energy: -130.743404 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -377.625728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.625728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.625728 (E_RNA) where: Base-Base interactions energy: -247.453 where: short stacking energy: -114.136 Base-Backbone interact. energy: -0.134 local terms energy: -130.039540 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -372.383155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.383155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.383155 (E_RNA) where: Base-Base interactions energy: -254.594 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.694 local terms energy: -117.095595 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -16.920 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: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -372.012914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.012914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.012914 (E_RNA) where: Base-Base interactions energy: -260.339 where: short stacking energy: -113.300 Base-Backbone interact. energy: -0.234 local terms energy: -111.439293 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -10.858 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -352.079730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.079730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.079730 (E_RNA) where: Base-Base interactions energy: -240.370 where: short stacking energy: -107.027 Base-Backbone interact. energy: -0.112 local terms energy: -111.598699 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -305.699349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.699349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.699349 (E_RNA) where: Base-Base interactions energy: -211.519 where: short stacking energy: -83.882 Base-Backbone interact. energy: -1.076 local terms energy: -93.104328 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -22.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -293.992426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.992426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.992426 (E_RNA) where: Base-Base interactions energy: -191.535 where: short stacking energy: -82.624 Base-Backbone interact. energy: -0.616 local terms energy: -101.841629 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -24.720 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: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -133.375528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.375528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.375528 (E_RNA) where: Base-Base interactions energy: -60.486 where: short stacking energy: -56.497 Base-Backbone interact. energy: -0.509 local terms energy: -72.380385 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -8.808 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: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -118.992463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.992463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.992463 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -38.413 Base-Backbone interact. energy: -0.305 local terms energy: -79.038046 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -103.638700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.638700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.638700 (E_RNA) where: Base-Base interactions energy: -33.322 where: short stacking energy: -29.549 Base-Backbone interact. energy: -0.069 local terms energy: -70.247898 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: 1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -384.871391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.871391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.871391 (E_RNA) where: Base-Base interactions energy: -260.583 where: short stacking energy: -112.940 Base-Backbone interact. energy: -0.102 local terms energy: -124.186307 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -28.041 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -378.678862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.678862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.678862 (E_RNA) where: Base-Base interactions energy: -259.884 where: short stacking energy: -111.382 Base-Backbone interact. energy: -0.350 local terms energy: -118.445055 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -377.672120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.672120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.672120 (E_RNA) where: Base-Base interactions energy: -261.324 where: short stacking energy: -114.194 Base-Backbone interact. energy: -0.046 local terms energy: -116.302694 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -32.470 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: 152 Temperature: 1.050000 Total energy: -376.146371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.146371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.146371 (E_RNA) where: Base-Base interactions energy: -257.264 where: short stacking energy: -116.434 Base-Backbone interact. energy: -2.862 local terms energy: -116.020399 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -354.265421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.265421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.265421 (E_RNA) where: Base-Base interactions energy: -244.764 where: short stacking energy: -107.114 Base-Backbone interact. energy: -0.501 local terms energy: -109.000983 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -29.388 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: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -310.073776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.073776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.073776 (E_RNA) where: Base-Base interactions energy: -211.820 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.007 local terms energy: -98.246436 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -15.312 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: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -321.323503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.323503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.323503 (E_RNA) where: Base-Base interactions energy: -219.727 where: short stacking energy: -90.043 Base-Backbone interact. energy: 1.817 local terms energy: -103.413281 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -114.915408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.915408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.915408 (E_RNA) where: Base-Base interactions energy: -40.486 where: short stacking energy: -39.699 Base-Backbone interact. energy: -0.509 local terms energy: -73.921074 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -5.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -109.766122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.766122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.766122 (E_RNA) where: Base-Base interactions energy: -33.998 where: short stacking energy: -23.116 Base-Backbone interact. energy: -0.134 local terms energy: -75.633573 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: 1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -114.693463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.693463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.693463 (E_RNA) where: Base-Base interactions energy: -44.937 where: short stacking energy: -26.823 Base-Backbone interact. energy: -0.201 local terms energy: -69.555405 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -3.533 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -390.928772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.928772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.928772 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -121.357 Base-Backbone interact. energy: -0.371 local terms energy: -128.028849 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -39.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -383.101011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.101011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.101011 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -118.987 Base-Backbone interact. energy: -0.163 local terms energy: -120.188554 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -18.472 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -378.417725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.417725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.417725 (E_RNA) where: Base-Base interactions energy: -254.200 where: short stacking energy: -105.116 Base-Backbone interact. energy: -0.042 local terms energy: -124.176147 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -15.121 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: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -373.875316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.875316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.875316 (E_RNA) where: Base-Base interactions energy: -259.037 where: short stacking energy: -109.550 Base-Backbone interact. energy: -0.005 local terms energy: -114.833484 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -358.148945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.148945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.148945 (E_RNA) where: Base-Base interactions energy: -241.552 where: short stacking energy: -102.594 Base-Backbone interact. energy: -0.222 local terms energy: -116.374339 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -17.054 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: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -319.195385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.195385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.195385 (E_RNA) where: Base-Base interactions energy: -217.942 where: short stacking energy: -87.331 Base-Backbone interact. energy: -0.524 local terms energy: -100.729108 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -26.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -287.573660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.573660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.573660 (E_RNA) where: Base-Base interactions energy: -187.841 where: short stacking energy: -79.667 Base-Backbone interact. energy: 0.173 local terms energy: -99.905937 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -147.439952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.439952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.439952 (E_RNA) where: Base-Base interactions energy: -69.722 where: short stacking energy: -38.038 Base-Backbone interact. energy: 1.414 local terms energy: -79.131641 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -2.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -118.062026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.062026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.062026 (E_RNA) where: Base-Base interactions energy: -46.115 where: short stacking energy: -34.532 Base-Backbone interact. energy: -0.434 local terms energy: -71.512592 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -105.532013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.532013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.532013 (E_RNA) where: Base-Base interactions energy: -43.029 where: short stacking energy: -43.029 Base-Backbone interact. energy: 0.398 local terms energy: -62.901282 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -14.646 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -9.233 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -389.337701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.337701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.337701 (E_RNA) where: Base-Base interactions energy: -261.526 where: short stacking energy: -114.413 Base-Backbone interact. energy: -0.803 local terms energy: -127.009355 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -18.149 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: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -396.342129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.342129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.342129 (E_RNA) where: Base-Base interactions energy: -267.476 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.327 local terms energy: -128.538516 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -39.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -376.416917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.416917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.416917 (E_RNA) where: Base-Base interactions energy: -254.653 where: short stacking energy: -117.055 Base-Backbone interact. energy: 0.233 local terms energy: -121.996732 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -371.775598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.775598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.775598 (E_RNA) where: Base-Base interactions energy: -261.438 where: short stacking energy: -117.938 Base-Backbone interact. energy: -0.723 local terms energy: -109.615048 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -367.895761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.895761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.895761 (E_RNA) where: Base-Base interactions energy: -251.336 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.096 local terms energy: -116.463211 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -335.739210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.739210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.739210 (E_RNA) where: Base-Base interactions energy: -235.193 where: short stacking energy: -99.890 Base-Backbone interact. energy: -0.056 local terms energy: -100.490323 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -316.272852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.272852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.272852 (E_RNA) where: Base-Base interactions energy: -224.172 where: short stacking energy: -89.962 Base-Backbone interact. energy: -0.318 local terms energy: -91.783270 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -122.102224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.102224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.102224 (E_RNA) where: Base-Base interactions energy: -45.072 where: short stacking energy: -45.072 Base-Backbone interact. energy: -0.142 local terms energy: -76.887627 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -4.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -116.428374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.428374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.428374 (E_RNA) where: Base-Base interactions energy: -26.535 where: short stacking energy: -26.663 Base-Backbone interact. energy: -0.995 local terms energy: -88.898660 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -103.001253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.001253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.001253 (E_RNA) where: Base-Base interactions energy: -33.185 where: short stacking energy: -28.767 Base-Backbone interact. energy: 1.412 local terms energy: -71.228132 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: 1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -393.405502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.405502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.405502 (E_RNA) where: Base-Base interactions energy: -262.669 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.541 local terms energy: -130.195488 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -380.422767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.422767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.422767 (E_RNA) where: Base-Base interactions energy: -259.903 where: short stacking energy: -112.804 Base-Backbone interact. energy: -0.047 local terms energy: -120.472355 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -18.516 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -374.620440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.620440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.620440 (E_RNA) where: Base-Base interactions energy: -250.702 where: short stacking energy: -110.426 Base-Backbone interact. energy: -2.354 local terms energy: -121.564935 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -372.460606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.460606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.460606 (E_RNA) where: Base-Base interactions energy: -246.309 where: short stacking energy: -112.055 Base-Backbone interact. energy: -0.009 local terms energy: -126.142383 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -362.360052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.360052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.360052 (E_RNA) where: Base-Base interactions energy: -246.895 where: short stacking energy: -109.495 Base-Backbone interact. energy: -0.129 local terms energy: -115.336276 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -37.005 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -327.031764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.031764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.031764 (E_RNA) where: Base-Base interactions energy: -234.120 where: short stacking energy: -89.239 Base-Backbone interact. energy: -0.377 local terms energy: -92.534180 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -18.902 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -310.935677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.935677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.935677 (E_RNA) where: Base-Base interactions energy: -218.377 where: short stacking energy: -85.202 Base-Backbone interact. energy: -0.710 local terms energy: -91.848522 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -16.493 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: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -115.532974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.532974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.532974 (E_RNA) where: Base-Base interactions energy: -45.921 where: short stacking energy: -33.508 Base-Backbone interact. energy: 0.844 local terms energy: -70.455691 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -126.323701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.323701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.323701 (E_RNA) where: Base-Base interactions energy: -47.000 where: short stacking energy: -41.256 Base-Backbone interact. energy: -0.112 local terms energy: -79.211891 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -5.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -100.877881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.877881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.877881 (E_RNA) where: Base-Base interactions energy: -37.650 where: short stacking energy: -25.355 Base-Backbone interact. energy: -1.125 local terms energy: -62.103416 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: 6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -396.508295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.508295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.508295 (E_RNA) where: Base-Base interactions energy: -268.270 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.010 local terms energy: -128.228554 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -38.741 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: 156 Temperature: 0.950000 Total energy: -392.973546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.973546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.973546 (E_RNA) where: Base-Base interactions energy: -267.542 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.490 local terms energy: -124.941470 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -378.163636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.163636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.163636 (E_RNA) where: Base-Base interactions energy: -253.157 where: short stacking energy: -117.739 Base-Backbone interact. energy: -0.666 local terms energy: -124.340839 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -363.772026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.772026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.772026 (E_RNA) where: Base-Base interactions energy: -244.547 where: short stacking energy: -104.378 Base-Backbone interact. energy: -0.113 local terms energy: -119.112843 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -18.944 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: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -363.623424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.623424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.623424 (E_RNA) where: Base-Base interactions energy: -241.482 where: short stacking energy: -99.127 Base-Backbone interact. energy: -0.075 local terms energy: -122.065803 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -33.724 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -318.583092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.583092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.583092 (E_RNA) where: Base-Base interactions energy: -211.510 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.430 local terms energy: -106.643247 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -305.446347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.446347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.446347 (E_RNA) where: Base-Base interactions energy: -209.856 where: short stacking energy: -82.363 Base-Backbone interact. energy: -0.897 local terms energy: -94.693623 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -17.267 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -118.032954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.032954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.032954 (E_RNA) where: Base-Base interactions energy: -30.659 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.041 local terms energy: -87.332735 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -110.117685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.117685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.117685 (E_RNA) where: Base-Base interactions energy: -31.907 where: short stacking energy: -20.953 Base-Backbone interact. energy: -0.385 local terms energy: -77.826350 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -1.151 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: 156 Temperature: 1.350000 Total energy: -107.423708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.423708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.423708 (E_RNA) where: Base-Base interactions energy: -54.600 where: short stacking energy: -34.153 Base-Backbone interact. energy: -0.358 local terms energy: -52.465859 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: 1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -393.097529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.097529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.097529 (E_RNA) where: Base-Base interactions energy: -264.717 where: short stacking energy: -120.346 Base-Backbone interact. energy: -0.010 local terms energy: -128.369842 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -38.514 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -392.987649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.987649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.987649 (E_RNA) where: Base-Base interactions energy: -262.848 where: short stacking energy: -120.339 Base-Backbone interact. energy: -0.019 local terms energy: -130.120568 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -374.596498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.596498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.596498 (E_RNA) where: Base-Base interactions energy: -262.672 where: short stacking energy: -113.441 Base-Backbone interact. energy: -0.032 local terms energy: -111.892687 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -369.846767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.846767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.846767 (E_RNA) where: Base-Base interactions energy: -249.511 where: short stacking energy: -111.631 Base-Backbone interact. energy: -0.005 local terms energy: -120.330368 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -363.649729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.649729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.649729 (E_RNA) where: Base-Base interactions energy: -246.075 where: short stacking energy: -98.072 Base-Backbone interact. energy: -1.365 local terms energy: -116.209168 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.719 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: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -324.557337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.557337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.557337 (E_RNA) where: Base-Base interactions energy: -219.002 where: short stacking energy: -94.468 Base-Backbone interact. energy: -0.902 local terms energy: -104.652759 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -316.175924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.175924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.175924 (E_RNA) where: Base-Base interactions energy: -214.716 where: short stacking energy: -87.852 Base-Backbone interact. energy: -1.024 local terms energy: -100.436234 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -127.325031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.325031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.325031 (E_RNA) where: Base-Base interactions energy: -59.803 where: short stacking energy: -37.848 Base-Backbone interact. energy: 0.285 local terms energy: -67.806888 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -4.789 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: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -108.029083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.029083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.029083 (E_RNA) where: Base-Base interactions energy: -38.874 where: short stacking energy: -38.677 Base-Backbone interact. energy: -0.219 local terms energy: -68.935413 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -10.816 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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -113.677403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.677403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.677403 (E_RNA) where: Base-Base interactions energy: -43.213 where: short stacking energy: -36.241 Base-Backbone interact. energy: -0.377 local terms energy: -70.087827 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: 2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -397.891373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.891373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.891373 (E_RNA) where: Base-Base interactions energy: -265.968 where: short stacking energy: -125.443 Base-Backbone interact. energy: -0.301 local terms energy: -131.622929 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -394.140368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.140368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.140368 (E_RNA) where: Base-Base interactions energy: -269.359 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.202 local terms energy: -124.578614 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -20.876 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -374.768262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.768262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.768262 (E_RNA) where: Base-Base interactions energy: -256.919 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.047 local terms energy: -117.801769 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -362.900650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.900650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.900650 (E_RNA) where: Base-Base interactions energy: -251.867 where: short stacking energy: -104.456 Base-Backbone interact. energy: -0.016 local terms energy: -111.017190 where: bonds (distance) C4'-P energy: -17.450 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -353.626119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.626119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.626119 (E_RNA) where: Base-Base interactions energy: -243.792 where: short stacking energy: -113.067 Base-Backbone interact. energy: -0.244 local terms energy: -109.590890 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -327.064213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.064213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.064213 (E_RNA) where: Base-Base interactions energy: -227.474 where: short stacking energy: -93.206 Base-Backbone interact. energy: -0.508 local terms energy: -99.082433 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -28.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -312.792317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.792317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.792317 (E_RNA) where: Base-Base interactions energy: -222.717 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.095 local terms energy: -89.980263 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -21.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -118.800818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.800818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.800818 (E_RNA) where: Base-Base interactions energy: -38.338 where: short stacking energy: -36.129 Base-Backbone interact. energy: -0.200 local terms energy: -80.262769 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -129.436874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.436874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.436874 (E_RNA) where: Base-Base interactions energy: -53.817 where: short stacking energy: -41.752 Base-Backbone interact. energy: -0.320 local terms energy: -75.300608 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -3.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -112.187264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.187264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.187264 (E_RNA) where: Base-Base interactions energy: -57.775 where: short stacking energy: -34.861 Base-Backbone interact. energy: 0.703 local terms energy: -55.115063 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -393.277312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.277312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.277312 (E_RNA) where: Base-Base interactions energy: -266.563 where: short stacking energy: -120.468 Base-Backbone interact. energy: -0.001 local terms energy: -126.712836 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -388.841361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.841361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.841361 (E_RNA) where: Base-Base interactions energy: -264.170 where: short stacking energy: -123.048 Base-Backbone interact. energy: -0.108 local terms energy: -124.563394 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -19.783 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -383.177862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.177862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.177862 (E_RNA) where: Base-Base interactions energy: -256.942 where: short stacking energy: -115.810 Base-Backbone interact. energy: -1.290 local terms energy: -124.945321 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -14.896 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -384.573606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.573606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.573606 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -125.256 Base-Backbone interact. energy: -0.085 local terms energy: -120.544703 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -344.171832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.171832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.171832 (E_RNA) where: Base-Base interactions energy: -240.107 where: short stacking energy: -97.760 Base-Backbone interact. energy: -0.119 local terms energy: -103.945687 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -337.405079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.405079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.405079 (E_RNA) where: Base-Base interactions energy: -233.996 where: short stacking energy: -100.835 Base-Backbone interact. energy: -0.828 local terms energy: -102.581139 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -27.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -318.451141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.451141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.451141 (E_RNA) where: Base-Base interactions energy: -213.811 where: short stacking energy: -88.879 Base-Backbone interact. energy: -1.842 local terms energy: -102.797714 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -116.770898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.770898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.770898 (E_RNA) where: Base-Base interactions energy: -45.870 where: short stacking energy: -45.870 Base-Backbone interact. energy: 0.853 local terms energy: -71.754028 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -6.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -127.409161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.409161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.409161 (E_RNA) where: Base-Base interactions energy: -46.818 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.111 local terms energy: -80.480149 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -114.607040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.607040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.607040 (E_RNA) where: Base-Base interactions energy: -48.259 where: short stacking energy: -39.833 Base-Backbone interact. energy: -0.166 local terms energy: -66.181957 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -391.886821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.886821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.886821 (E_RNA) where: Base-Base interactions energy: -268.242 where: short stacking energy: -123.905 Base-Backbone interact. energy: -0.002 local terms energy: -123.642450 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -376.325596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.325596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.325596 (E_RNA) where: Base-Base interactions energy: -248.605 where: short stacking energy: -111.259 Base-Backbone interact. energy: -0.692 local terms energy: -127.027816 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -379.601011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.601011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.601011 (E_RNA) where: Base-Base interactions energy: -258.550 where: short stacking energy: -122.452 Base-Backbone interact. energy: -0.639 local terms energy: -120.412144 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -370.477320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.477320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.477320 (E_RNA) where: Base-Base interactions energy: -252.167 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.247 local terms energy: -118.062846 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -349.909608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.909608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.909608 (E_RNA) where: Base-Base interactions energy: -235.509 where: short stacking energy: -96.470 Base-Backbone interact. energy: 0.350 local terms energy: -114.750436 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -27.720 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: 6, replica: 8 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -326.883368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.883368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.883368 (E_RNA) where: Base-Base interactions energy: -211.549 where: short stacking energy: -93.623 Base-Backbone interact. energy: 0.110 local terms energy: -115.444238 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -313.510779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.510779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.510779 (E_RNA) where: Base-Base interactions energy: -219.584 where: short stacking energy: -85.471 Base-Backbone interact. energy: 0.086 local terms energy: -94.012370 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -119.474688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.474688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.474688 (E_RNA) where: Base-Base interactions energy: -50.547 where: short stacking energy: -50.547 Base-Backbone interact. energy: -0.077 local terms energy: -68.850488 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -121.907978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.907978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.907978 (E_RNA) where: Base-Base interactions energy: -37.713 where: short stacking energy: -36.576 Base-Backbone interact. energy: -0.194 local terms energy: -84.001620 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -120.609530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.609530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.609530 (E_RNA) where: Base-Base interactions energy: -38.576 where: short stacking energy: -30.723 Base-Backbone interact. energy: -0.498 local terms energy: -81.535435 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -394.449538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.449538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.449538 (E_RNA) where: Base-Base interactions energy: -269.490 where: short stacking energy: -125.023 Base-Backbone interact. energy: -0.130 local terms energy: -124.830087 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -397.727983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.727983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.727983 (E_RNA) where: Base-Base interactions energy: -262.609 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.090 local terms energy: -135.028598 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -377.064396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.064396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.064396 (E_RNA) where: Base-Base interactions energy: -250.446 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.625 local terms energy: -125.993359 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -365.963360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.963360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.963360 (E_RNA) where: Base-Base interactions energy: -260.264 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.121 local terms energy: -105.578479 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -16.719 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: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -333.785979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.785979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.785979 (E_RNA) where: Base-Base interactions energy: -233.789 where: short stacking energy: -102.823 Base-Backbone interact. energy: -0.884 local terms energy: -99.112384 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -25.444 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -305.798896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.798896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.798896 (E_RNA) where: Base-Base interactions energy: -196.245 where: short stacking energy: -84.450 Base-Backbone interact. energy: -0.313 local terms energy: -109.240173 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -22.998 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: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -342.174526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.174526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.174526 (E_RNA) where: Base-Base interactions energy: -228.649 where: short stacking energy: -100.540 Base-Backbone interact. energy: -0.641 local terms energy: -112.884593 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -16.975 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -126.892763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.892763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.892763 (E_RNA) where: Base-Base interactions energy: -58.860 where: short stacking energy: -48.956 Base-Backbone interact. energy: -0.168 local terms energy: -67.864541 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -6.043 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: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -121.912058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.912058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.912058 (E_RNA) where: Base-Base interactions energy: -54.401 where: short stacking energy: -48.243 Base-Backbone interact. energy: -0.143 local terms energy: -67.368667 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -4.048 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -110.219990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.219990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.219990 (E_RNA) where: Base-Base interactions energy: -35.637 where: short stacking energy: -26.045 Base-Backbone interact. energy: -0.479 local terms energy: -74.104045 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -3.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -397.495860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.495860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.495860 (E_RNA) where: Base-Base interactions energy: -264.476 where: short stacking energy: -122.239 Base-Backbone interact. energy: -0.035 local terms energy: -132.985125 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -387.425523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.425523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.425523 (E_RNA) where: Base-Base interactions energy: -268.674 where: short stacking energy: -122.235 Base-Backbone interact. energy: -0.813 local terms energy: -117.938866 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -381.403507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.403507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.403507 (E_RNA) where: Base-Base interactions energy: -259.098 where: short stacking energy: -112.755 Base-Backbone interact. energy: -0.678 local terms energy: -121.628084 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -368.131869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.131869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.131869 (E_RNA) where: Base-Base interactions energy: -250.884 where: short stacking energy: -110.396 Base-Backbone interact. energy: -0.631 local terms energy: -116.617201 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -329.584159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.584159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.584159 (E_RNA) where: Base-Base interactions energy: -232.018 where: short stacking energy: -91.130 Base-Backbone interact. energy: -0.100 local terms energy: -97.465870 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -303.783961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.783961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.783961 (E_RNA) where: Base-Base interactions energy: -203.086 where: short stacking energy: -81.774 Base-Backbone interact. energy: -0.103 local terms energy: -100.594931 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -25.505 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: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -338.566647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.566647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.566647 (E_RNA) where: Base-Base interactions energy: -239.080 where: short stacking energy: -102.587 Base-Backbone interact. energy: -0.474 local terms energy: -99.012507 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -14.219 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -126.674863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.674863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.674863 (E_RNA) where: Base-Base interactions energy: -53.514 where: short stacking energy: -36.453 Base-Backbone interact. energy: -0.970 local terms energy: -72.191496 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -2.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -116.633017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.633017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.633017 (E_RNA) where: Base-Base interactions energy: -42.052 where: short stacking energy: -25.216 Base-Backbone interact. energy: -1.268 local terms energy: -73.312554 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: 2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -122.166335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.166335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.166335 (E_RNA) where: Base-Base interactions energy: -45.809 where: short stacking energy: -24.858 Base-Backbone interact. energy: -0.336 local terms energy: -76.021279 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -395.018545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.018545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.018545 (E_RNA) where: Base-Base interactions energy: -263.218 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.415 local terms energy: -131.385175 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -392.078203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.078203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.078203 (E_RNA) where: Base-Base interactions energy: -261.687 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.713 local terms energy: -129.678547 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -378.034044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.034044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.034044 (E_RNA) where: Base-Base interactions energy: -254.246 where: short stacking energy: -120.684 Base-Backbone interact. energy: -0.174 local terms energy: -123.613400 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -18.211 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: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -337.847171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.847171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.847171 (E_RNA) where: Base-Base interactions energy: -222.267 where: short stacking energy: -93.092 Base-Backbone interact. energy: -0.026 local terms energy: -115.554770 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -28.347 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: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -361.048830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.048830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.048830 (E_RNA) where: Base-Base interactions energy: -240.323 where: short stacking energy: -103.406 Base-Backbone interact. energy: -0.010 local terms energy: -120.715928 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -19.858 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: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -366.364707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.364707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.364707 (E_RNA) where: Base-Base interactions energy: -245.272 where: short stacking energy: -105.475 Base-Backbone interact. energy: -0.451 local terms energy: -120.641800 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -29.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -298.219780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.219780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.219780 (E_RNA) where: Base-Base interactions energy: -208.572 where: short stacking energy: -84.581 Base-Backbone interact. energy: -0.608 local terms energy: -89.039444 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -132.389928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.389928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.389928 (E_RNA) where: Base-Base interactions energy: -59.366 where: short stacking energy: -41.200 Base-Backbone interact. energy: -0.249 local terms energy: -72.775113 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -14.426 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: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -113.125990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.125990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.125990 (E_RNA) where: Base-Base interactions energy: -38.247 where: short stacking energy: -32.103 Base-Backbone interact. energy: 0.907 local terms energy: -75.786273 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -113.927427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.927427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.927427 (E_RNA) where: Base-Base interactions energy: -55.962 where: short stacking energy: -40.309 Base-Backbone interact. energy: -0.897 local terms energy: -57.068332 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -10.879 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -395.332387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.332387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.332387 (E_RNA) where: Base-Base interactions energy: -262.800 where: short stacking energy: -121.122 Base-Backbone interact. energy: -0.050 local terms energy: -132.482693 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -384.530583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.530583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530583 (E_RNA) where: Base-Base interactions energy: -266.177 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.750 local terms energy: -117.603757 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -36.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -386.788064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.788064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.788064 (E_RNA) where: Base-Base interactions energy: -262.901 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.017 local terms energy: -123.869290 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -38.707 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: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -343.612030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.612030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.612030 (E_RNA) where: Base-Base interactions energy: -227.688 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.344 local terms energy: -115.580890 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -29.472 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: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -361.493495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.493495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.493495 (E_RNA) where: Base-Base interactions energy: -239.430 where: short stacking energy: -105.185 Base-Backbone interact. energy: -0.024 local terms energy: -122.039176 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -23.277 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: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -359.737030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.737030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.737030 (E_RNA) where: Base-Base interactions energy: -250.088 where: short stacking energy: -113.107 Base-Backbone interact. energy: -0.237 local terms energy: -109.412436 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -309.064396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.064396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.064396 (E_RNA) where: Base-Base interactions energy: -212.018 where: short stacking energy: -87.920 Base-Backbone interact. energy: -0.036 local terms energy: -97.010889 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -26.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -120.057774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.057774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.057774 (E_RNA) where: Base-Base interactions energy: -45.707 where: short stacking energy: -45.321 Base-Backbone interact. energy: -0.134 local terms energy: -74.216585 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -6.215 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: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -111.000433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.000433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.000433 (E_RNA) where: Base-Base interactions energy: -42.600 where: short stacking energy: -39.645 Base-Backbone interact. energy: -0.109 local terms energy: -68.292031 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -121.179585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.179585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.179585 (E_RNA) where: Base-Base interactions energy: -48.019 where: short stacking energy: -47.268 Base-Backbone interact. energy: -0.114 local terms energy: -73.047470 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -400.966913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.966913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.966913 (E_RNA) where: Base-Base interactions energy: -271.797 where: short stacking energy: -127.232 Base-Backbone interact. energy: -0.001 local terms energy: -129.168956 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -387.117241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.117241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.117241 (E_RNA) where: Base-Base interactions energy: -263.527 where: short stacking energy: -117.387 Base-Backbone interact. energy: -0.068 local terms energy: -123.522393 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -385.221503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.221503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.221503 (E_RNA) where: Base-Base interactions energy: -272.738 where: short stacking energy: -121.608 Base-Backbone interact. energy: 0.095 local terms energy: -112.578695 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -371.207552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.207552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.207552 (E_RNA) where: Base-Base interactions energy: -250.915 where: short stacking energy: -108.704 Base-Backbone interact. energy: -0.020 local terms energy: -120.272893 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -325.741351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.741351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.741351 (E_RNA) where: Base-Base interactions energy: -216.640 where: short stacking energy: -89.515 Base-Backbone interact. energy: -0.038 local terms energy: -109.063252 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -29.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -357.995047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.995047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.995047 (E_RNA) where: Base-Base interactions energy: -248.663 where: short stacking energy: -112.803 Base-Backbone interact. energy: -0.155 local terms energy: -109.177569 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -32.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -300.457949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.457949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.457949 (E_RNA) where: Base-Base interactions energy: -205.115 where: short stacking energy: -79.054 Base-Backbone interact. energy: -0.283 local terms energy: -95.060084 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -115.647639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.647639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.647639 (E_RNA) where: Base-Base interactions energy: -40.529 where: short stacking energy: -38.448 Base-Backbone interact. energy: -0.080 local terms energy: -75.038962 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -109.844410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.844410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.844410 (E_RNA) where: Base-Base interactions energy: -46.581 where: short stacking energy: -45.153 Base-Backbone interact. energy: -0.087 local terms energy: -63.176566 where: bonds (distance) C4'-P energy: -14.794 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -106.693398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.693398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.693398 (E_RNA) where: Base-Base interactions energy: -43.317 where: short stacking energy: -34.041 Base-Backbone interact. energy: -0.176 local terms energy: -63.200081 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -2.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -394.997746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.997746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.997746 (E_RNA) where: Base-Base interactions energy: -272.842 where: short stacking energy: -124.536 Base-Backbone interact. energy: -0.295 local terms energy: -121.860867 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -393.777318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.777318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.777318 (E_RNA) where: Base-Base interactions energy: -266.861 where: short stacking energy: -122.519 Base-Backbone interact. energy: -0.509 local terms energy: -126.406760 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -19.551 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -379.481346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.481346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.481346 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -116.892 Base-Backbone interact. energy: -0.702 local terms energy: -119.103260 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -371.141659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.141659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.141659 (E_RNA) where: Base-Base interactions energy: -259.140 where: short stacking energy: -113.815 Base-Backbone interact. energy: -0.004 local terms energy: -111.998433 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -371.907741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.907741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.907741 (E_RNA) where: Base-Base interactions energy: -253.558 where: short stacking energy: -113.032 Base-Backbone interact. energy: -0.348 local terms energy: -118.001589 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -316.357298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.357298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.357298 (E_RNA) where: Base-Base interactions energy: -222.754 where: short stacking energy: -85.661 Base-Backbone interact. energy: -0.202 local terms energy: -93.401495 where: bonds (distance) C4'-P energy: -9.340 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -300.050560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.050560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.050560 (E_RNA) where: Base-Base interactions energy: -203.222 where: short stacking energy: -86.047 Base-Backbone interact. energy: -0.140 local terms energy: -96.688586 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -119.040557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.040557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.040557 (E_RNA) where: Base-Base interactions energy: -60.167 where: short stacking energy: -40.883 Base-Backbone interact. energy: -0.884 local terms energy: -57.989644 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -14.810 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: 9.678 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: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -127.590708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.590708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.590708 (E_RNA) where: Base-Base interactions energy: -59.813 where: short stacking energy: -49.017 Base-Backbone interact. energy: 0.496 local terms energy: -68.273616 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -100.293810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.293810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293810 (E_RNA) where: Base-Base interactions energy: -36.929 where: short stacking energy: -24.270 Base-Backbone interact. energy: -0.448 local terms energy: -62.916464 where: bonds (distance) C4'-P energy: -15.449 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -13.506 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: 1, replica: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -395.497106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.497106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.497106 (E_RNA) where: Base-Base interactions energy: -271.659 where: short stacking energy: -120.732 Base-Backbone interact. energy: -0.002 local terms energy: -123.835646 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -398.206704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.206704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.206704 (E_RNA) where: Base-Base interactions energy: -269.398 where: short stacking energy: -120.488 Base-Backbone interact. energy: -0.006 local terms energy: -128.802499 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -385.105064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.105064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.105064 (E_RNA) where: Base-Base interactions energy: -265.386 where: short stacking energy: -115.154 Base-Backbone interact. energy: 0.272 local terms energy: -119.990729 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -16.002 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: 167 Temperature: 1.050000 Total energy: -372.395730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.395730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.395730 (E_RNA) where: Base-Base interactions energy: -253.294 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.023 local terms energy: -119.079342 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -358.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.180157 (E_RNA) where: Base-Base interactions energy: -238.225 where: short stacking energy: -107.193 Base-Backbone interact. energy: -0.084 local terms energy: -119.871532 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -316.451669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.451669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.451669 (E_RNA) where: Base-Base interactions energy: -225.767 where: short stacking energy: -91.825 Base-Backbone interact. energy: -0.499 local terms energy: -90.185676 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -2.346 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -313.034330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.034330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.034330 (E_RNA) where: Base-Base interactions energy: -208.430 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.054 local terms energy: -104.551254 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -11.125 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -127.317526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.317526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.317526 (E_RNA) where: Base-Base interactions energy: -39.332 where: short stacking energy: -39.332 Base-Backbone interact. energy: -0.662 local terms energy: -87.323632 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -111.400211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.400211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.400211 (E_RNA) where: Base-Base interactions energy: -50.294 where: short stacking energy: -27.717 Base-Backbone interact. energy: -0.157 local terms energy: -60.949449 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -1.728 tors. eta vs tors. theta energy: 1.964 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: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -107.640538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.640538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.640538 (E_RNA) where: Base-Base interactions energy: -48.130 where: short stacking energy: -37.283 Base-Backbone interact. energy: -0.765 local terms energy: -58.745660 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: 0.844 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: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -394.373096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.373096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.373096 (E_RNA) where: Base-Base interactions energy: -276.366 where: short stacking energy: -128.445 Base-Backbone interact. energy: -0.029 local terms energy: -117.977923 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -395.593524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.593524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.593524 (E_RNA) where: Base-Base interactions energy: -272.523 where: short stacking energy: -120.650 Base-Backbone interact. energy: -0.634 local terms energy: -122.436984 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -383.878945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.878945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.878945 (E_RNA) where: Base-Base interactions energy: -262.714 where: short stacking energy: -121.988 Base-Backbone interact. energy: -0.724 local terms energy: -120.441031 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -361.064254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.064254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.064254 (E_RNA) where: Base-Base interactions energy: -255.108 where: short stacking energy: -114.245 Base-Backbone interact. energy: -0.558 local terms energy: -105.399125 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -361.692799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.692799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.692799 (E_RNA) where: Base-Base interactions energy: -249.231 where: short stacking energy: -114.846 Base-Backbone interact. energy: -0.942 local terms energy: -111.520320 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -312.901163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.901163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.901163 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -98.656 Base-Backbone interact. energy: -0.473 local terms energy: -89.235138 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -325.472723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.472723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.472723 (E_RNA) where: Base-Base interactions energy: -216.172 where: short stacking energy: -90.805 Base-Backbone interact. energy: -0.110 local terms energy: -109.191373 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -139.604191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.604191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.604191 (E_RNA) where: Base-Base interactions energy: -75.303 where: short stacking energy: -27.077 Base-Backbone interact. energy: 0.181 local terms energy: -64.481598 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -11.810 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: 5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -111.297388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.297388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.297388 (E_RNA) where: Base-Base interactions energy: -39.292 where: short stacking energy: -25.668 Base-Backbone interact. energy: -1.215 local terms energy: -70.790390 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: 3.168 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: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -112.594076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.594076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.594076 (E_RNA) where: Base-Base interactions energy: -37.438 where: short stacking energy: -33.682 Base-Backbone interact. energy: -0.237 local terms energy: -74.918969 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -2.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -383.654028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.654028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.654028 (E_RNA) where: Base-Base interactions energy: -255.028 where: short stacking energy: -116.289 Base-Backbone interact. energy: -0.040 local terms energy: -128.585900 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -375.696212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.696212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.696212 (E_RNA) where: Base-Base interactions energy: -254.406 where: short stacking energy: -118.932 Base-Backbone interact. energy: -0.054 local terms energy: -121.236912 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -16.097 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: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -380.585713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.585713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.585713 (E_RNA) where: Base-Base interactions energy: -262.631 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.705 local terms energy: -117.249495 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -362.980419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.980419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.980419 (E_RNA) where: Base-Base interactions energy: -254.649 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.281 local terms energy: -108.049946 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -367.758873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.758873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.758873 (E_RNA) where: Base-Base interactions energy: -249.745 where: short stacking energy: -108.580 Base-Backbone interact. energy: -0.091 local terms energy: -117.923419 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -30.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -314.547011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.547011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.547011 (E_RNA) where: Base-Base interactions energy: -214.299 where: short stacking energy: -93.747 Base-Backbone interact. energy: -0.898 local terms energy: -99.349894 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -14.463 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -293.887849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.887849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.887849 (E_RNA) where: Base-Base interactions energy: -195.879 where: short stacking energy: -75.911 Base-Backbone interact. energy: -0.507 local terms energy: -97.501435 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -160.217635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.217635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.217635 (E_RNA) where: Base-Base interactions energy: -83.061 where: short stacking energy: -46.334 Base-Backbone interact. energy: -0.110 local terms energy: -77.046756 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -117.874293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.874293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.874293 (E_RNA) where: Base-Base interactions energy: -40.547 where: short stacking energy: -40.698 Base-Backbone interact. energy: -0.693 local terms energy: -76.634648 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -110.086180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.086180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.086180 (E_RNA) where: Base-Base interactions energy: -36.566 where: short stacking energy: -34.806 Base-Backbone interact. energy: -2.770 local terms energy: -70.750266 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -4.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -397.395918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.395918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.395918 (E_RNA) where: Base-Base interactions energy: -267.650 where: short stacking energy: -124.350 Base-Backbone interact. energy: -0.026 local terms energy: -129.719783 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -375.449175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.449175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.449175 (E_RNA) where: Base-Base interactions energy: -258.707 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.670 local terms energy: -116.072529 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -373.110160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.110160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.110160 (E_RNA) where: Base-Base interactions energy: -254.554 where: short stacking energy: -110.188 Base-Backbone interact. energy: -0.698 local terms energy: -117.857960 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -17.454 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: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -369.401891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.401891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.401891 (E_RNA) where: Base-Base interactions energy: -257.739 where: short stacking energy: -113.560 Base-Backbone interact. energy: -0.527 local terms energy: -111.135876 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -311.565158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.565158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.565158 (E_RNA) where: Base-Base interactions energy: -207.202 where: short stacking energy: -80.370 Base-Backbone interact. energy: -0.221 local terms energy: -104.141877 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -20.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -361.109111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.109111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.109111 (E_RNA) where: Base-Base interactions energy: -248.625 where: short stacking energy: -110.952 Base-Backbone interact. energy: -0.184 local terms energy: -112.300723 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -36.988 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -274.385667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.385667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.385667 (E_RNA) where: Base-Base interactions energy: -178.288 where: short stacking energy: -78.201 Base-Backbone interact. energy: -0.619 local terms energy: -95.479142 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -200.764876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.764876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.764876 (E_RNA) where: Base-Base interactions energy: -111.395 where: short stacking energy: -61.045 Base-Backbone interact. energy: -0.532 local terms energy: -88.838772 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -18.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -123.428423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.428423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.428423 (E_RNA) where: Base-Base interactions energy: -46.039 where: short stacking energy: -36.996 Base-Backbone interact. energy: -0.077 local terms energy: -77.312514 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -12.627 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: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -110.347783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.347783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.347783 (E_RNA) where: Base-Base interactions energy: -40.479 where: short stacking energy: -40.479 Base-Backbone interact. energy: -0.397 local terms energy: -69.471649 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -0.926 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: 171 Temperature: 0.900000 Total energy: -391.213900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.213900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.213900 (E_RNA) where: Base-Base interactions energy: -268.933 where: short stacking energy: -117.996 Base-Backbone interact. energy: -0.002 local terms energy: -122.279305 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -385.794696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.794696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.794696 (E_RNA) where: Base-Base interactions energy: -267.174 where: short stacking energy: -115.060 Base-Backbone interact. energy: -0.003 local terms energy: -118.617495 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -34.262 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: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -374.854713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.854713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.854713 (E_RNA) where: Base-Base interactions energy: -256.550 where: short stacking energy: -112.799 Base-Backbone interact. energy: -1.218 local terms energy: -117.086433 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -17.612 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: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -364.057350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.057350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.057350 (E_RNA) where: Base-Base interactions energy: -252.550 where: short stacking energy: -108.347 Base-Backbone interact. energy: -0.249 local terms energy: -111.258742 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -32.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -327.533484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.533484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.533484 (E_RNA) where: Base-Base interactions energy: -222.964 where: short stacking energy: -91.708 Base-Backbone interact. energy: -0.120 local terms energy: -104.449723 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.887 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: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -352.399452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.399452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.399452 (E_RNA) where: Base-Base interactions energy: -237.135 where: short stacking energy: -112.520 Base-Backbone interact. energy: -0.794 local terms energy: -114.470868 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -270.336764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.336764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.336764 (E_RNA) where: Base-Base interactions energy: -177.520 where: short stacking energy: -81.428 Base-Backbone interact. energy: -0.006 local terms energy: -92.811239 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -16.004 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: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -175.666208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.666208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.666208 (E_RNA) where: Base-Base interactions energy: -96.916 where: short stacking energy: -49.328 Base-Backbone interact. energy: -0.089 local terms energy: -78.660545 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -109.383618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.383618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.383618 (E_RNA) where: Base-Base interactions energy: -43.345 where: short stacking energy: -41.281 Base-Backbone interact. energy: -0.249 local terms energy: -65.789856 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -15.471 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -0.794 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: 171 Temperature: 1.350000 Total energy: -116.059284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.059284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.059284 (E_RNA) where: Base-Base interactions energy: -42.704 where: short stacking energy: -34.997 Base-Backbone interact. energy: -0.836 local terms energy: -72.519624 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -392.460803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.460803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.460803 (E_RNA) where: Base-Base interactions energy: -262.835 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.113 local terms energy: -129.513161 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.079 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: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -385.698146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.698146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.698146 (E_RNA) where: Base-Base interactions energy: -258.303 where: short stacking energy: -119.179 Base-Backbone interact. energy: -0.786 local terms energy: -126.609603 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -373.376543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.376543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.376543 (E_RNA) where: Base-Base interactions energy: -251.448 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.007 local terms energy: -121.920852 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -370.762859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.762859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.762859 (E_RNA) where: Base-Base interactions energy: -253.680 where: short stacking energy: -121.772 Base-Backbone interact. energy: -0.330 local terms energy: -116.752531 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -327.544306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.544306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.544306 (E_RNA) where: Base-Base interactions energy: -218.920 where: short stacking energy: -99.010 Base-Backbone interact. energy: -0.247 local terms energy: -108.376662 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -311.406726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.406726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.406726 (E_RNA) where: Base-Base interactions energy: -217.620 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.918 local terms energy: -92.868606 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -310.304313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.304313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.304313 (E_RNA) where: Base-Base interactions energy: -206.545 where: short stacking energy: -74.561 Base-Backbone interact. energy: -0.401 local terms energy: -103.359122 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -23.747 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: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -180.524972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.524972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.524972 (E_RNA) where: Base-Base interactions energy: -104.631 where: short stacking energy: -53.766 Base-Backbone interact. energy: -0.046 local terms energy: -75.847854 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -9.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -133.980408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.980408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.980408 (E_RNA) where: Base-Base interactions energy: -61.411 where: short stacking energy: -39.407 Base-Backbone interact. energy: -0.332 local terms energy: -72.237218 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: 0.017 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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -109.774668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.774668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.774668 (E_RNA) where: Base-Base interactions energy: -30.560 where: short stacking energy: -31.009 Base-Backbone interact. energy: 0.581 local terms energy: -79.796095 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -14.555 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: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -392.208578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.208578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.208578 (E_RNA) where: Base-Base interactions energy: -266.685 where: short stacking energy: -121.723 Base-Backbone interact. energy: -0.921 local terms energy: -124.602222 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -388.509493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.509493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.509493 (E_RNA) where: Base-Base interactions energy: -273.295 where: short stacking energy: -119.775 Base-Backbone interact. energy: -0.789 local terms energy: -114.424943 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -377.492381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.492381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.492381 (E_RNA) where: Base-Base interactions energy: -258.649 where: short stacking energy: -114.884 Base-Backbone interact. energy: -0.002 local terms energy: -118.841571 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -17.993 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: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -360.966495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.966495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.966495 (E_RNA) where: Base-Base interactions energy: -238.901 where: short stacking energy: -105.616 Base-Backbone interact. energy: -0.586 local terms energy: -121.479771 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -34.615 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: 173 Temperature: 1.100000 Total energy: -358.010535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.010535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.010535 (E_RNA) where: Base-Base interactions energy: -246.873 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.738 local terms energy: -110.399917 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -309.774954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.774954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.774954 (E_RNA) where: Base-Base interactions energy: -207.614 where: short stacking energy: -89.840 Base-Backbone interact. energy: -0.264 local terms energy: -101.896937 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -312.966275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.966275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.966275 (E_RNA) where: Base-Base interactions energy: -204.220 where: short stacking energy: -79.324 Base-Backbone interact. energy: -0.243 local terms energy: -108.503396 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -21.388 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: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -193.464338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.464338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.464338 (E_RNA) where: Base-Base interactions energy: -115.426 where: short stacking energy: -66.245 Base-Backbone interact. energy: 0.418 local terms energy: -78.456246 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -109.774334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.774334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.774334 (E_RNA) where: Base-Base interactions energy: -44.645 where: short stacking energy: -29.920 Base-Backbone interact. energy: -0.829 local terms energy: -64.301141 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: 2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -106.257889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.257889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.257889 (E_RNA) where: Base-Base interactions energy: -47.451 where: short stacking energy: -24.681 Base-Backbone interact. energy: -0.246 local terms energy: -58.560775 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: 2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -391.306117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.306117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.306117 (E_RNA) where: Base-Base interactions energy: -269.775 where: short stacking energy: -113.765 Base-Backbone interact. energy: -0.288 local terms energy: -121.242730 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -36.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -383.445477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.445477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.445477 (E_RNA) where: Base-Base interactions energy: -256.118 where: short stacking energy: -113.042 Base-Backbone interact. energy: -0.576 local terms energy: -126.751376 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -382.755249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.755249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.755249 (E_RNA) where: Base-Base interactions energy: -254.846 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.486 local terms energy: -127.423058 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -375.662348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.662348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.662348 (E_RNA) where: Base-Base interactions energy: -249.805 where: short stacking energy: -104.142 Base-Backbone interact. energy: -0.801 local terms energy: -125.056604 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -348.022664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.022664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.022664 (E_RNA) where: Base-Base interactions energy: -234.742 where: short stacking energy: -105.471 Base-Backbone interact. energy: -1.102 local terms energy: -112.178466 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -293.166950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.166950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.166950 (E_RNA) where: Base-Base interactions energy: -184.818 where: short stacking energy: -78.492 Base-Backbone interact. energy: -0.572 local terms energy: -107.777411 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -310.982589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.982589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.982589 (E_RNA) where: Base-Base interactions energy: -207.133 where: short stacking energy: -82.830 Base-Backbone interact. energy: 0.786 local terms energy: -104.635491 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -18.418 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: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -185.541235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.541235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.541235 (E_RNA) where: Base-Base interactions energy: -102.903 where: short stacking energy: -59.169 Base-Backbone interact. energy: -0.807 local terms energy: -81.831083 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -115.115198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.115198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.115198 (E_RNA) where: Base-Base interactions energy: -45.651 where: short stacking energy: -30.871 Base-Backbone interact. energy: 0.019 local terms energy: -69.483007 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -103.532918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.532918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.532918 (E_RNA) where: Base-Base interactions energy: -31.179 where: short stacking energy: -27.760 Base-Backbone interact. energy: -0.490 local terms energy: -71.863699 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -2.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -393.180819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.180819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.180819 (E_RNA) where: Base-Base interactions energy: -263.419 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.277 local terms energy: -129.485268 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -390.553572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.553572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.553572 (E_RNA) where: Base-Base interactions energy: -264.174 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.002 local terms energy: -126.377649 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -38.749 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: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -381.711178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.711178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.711178 (E_RNA) where: Base-Base interactions energy: -254.088 where: short stacking energy: -108.497 Base-Backbone interact. energy: -2.538 local terms energy: -125.084864 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -377.612633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.612633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.612633 (E_RNA) where: Base-Base interactions energy: -256.246 where: short stacking energy: -111.200 Base-Backbone interact. energy: -0.513 local terms energy: -120.853408 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -354.480317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.480317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.480317 (E_RNA) where: Base-Base interactions energy: -242.280 where: short stacking energy: -103.442 Base-Backbone interact. energy: -0.143 local terms energy: -112.057017 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -292.290456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.290456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.290456 (E_RNA) where: Base-Base interactions energy: -193.860 where: short stacking energy: -77.789 Base-Backbone interact. energy: -1.394 local terms energy: -97.036834 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -15.893 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: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -298.348475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.348475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.348475 (E_RNA) where: Base-Base interactions energy: -212.355 where: short stacking energy: -79.756 Base-Backbone interact. energy: -0.384 local terms energy: -85.609459 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -197.697391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.697391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.697391 (E_RNA) where: Base-Base interactions energy: -109.917 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.129 local terms energy: -87.651026 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -110.523049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.523049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.523049 (E_RNA) where: Base-Base interactions energy: -52.453 where: short stacking energy: -35.741 Base-Backbone interact. energy: 0.136 local terms energy: -58.206152 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -9.410 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: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -117.673485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.673485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.673485 (E_RNA) where: Base-Base interactions energy: -36.885 where: short stacking energy: -33.248 Base-Backbone interact. energy: -0.487 local terms energy: -80.301616 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -393.209837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.209837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.209837 (E_RNA) where: Base-Base interactions energy: -270.429 where: short stacking energy: -122.057 Base-Backbone interact. energy: -0.004 local terms energy: -122.777486 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -386.874168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.874168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.874168 (E_RNA) where: Base-Base interactions energy: -265.681 where: short stacking energy: -123.264 Base-Backbone interact. energy: -0.153 local terms energy: -121.040120 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -13.437 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: 176 Temperature: 1.000000 Total energy: -383.309158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.309158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.309158 (E_RNA) where: Base-Base interactions energy: -257.171 where: short stacking energy: -112.324 Base-Backbone interact. energy: -0.526 local terms energy: -125.611291 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -38.189 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: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -368.642729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.642729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.642729 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -114.996 Base-Backbone interact. energy: -0.632 local terms energy: -108.626165 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -355.494179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.494179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.494179 (E_RNA) where: Base-Base interactions energy: -245.520 where: short stacking energy: -107.628 Base-Backbone interact. energy: -0.796 local terms energy: -109.178470 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -32.155 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -251.740210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.740210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.740210 (E_RNA) where: Base-Base interactions energy: -159.980 where: short stacking energy: -68.422 Base-Backbone interact. energy: -0.031 local terms energy: -91.728839 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -19.413 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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -294.401470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.401470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.401470 (E_RNA) where: Base-Base interactions energy: -209.590 where: short stacking energy: -81.041 Base-Backbone interact. energy: 0.088 local terms energy: -84.899030 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -16.384 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -167.075635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.075635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.075635 (E_RNA) where: Base-Base interactions energy: -90.943 where: short stacking energy: -54.291 Base-Backbone interact. energy: -0.677 local terms energy: -75.455100 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -9.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -123.417307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.417307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.417307 (E_RNA) where: Base-Base interactions energy: -43.361 where: short stacking energy: -29.673 Base-Backbone interact. energy: -0.785 local terms energy: -79.271049 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -0.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -110.815799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.815799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.815799 (E_RNA) where: Base-Base interactions energy: -43.804 where: short stacking energy: -36.775 Base-Backbone interact. energy: -0.762 local terms energy: -66.250207 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -1.769 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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -398.490214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.490214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.490214 (E_RNA) where: Base-Base interactions energy: -264.788 where: short stacking energy: -122.596 Base-Backbone interact. energy: -1.615 local terms energy: -132.087999 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -38.240 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: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -391.526354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.526354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.526354 (E_RNA) where: Base-Base interactions energy: -267.414 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.091 local terms energy: -124.021542 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -32.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -383.248911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.248911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.248911 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.000 local terms energy: -122.281977 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -374.571101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.571101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.571101 (E_RNA) where: Base-Base interactions energy: -255.544 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.403 local terms energy: -118.624655 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -363.237801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.237801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.237801 (E_RNA) where: Base-Base interactions energy: -249.718 where: short stacking energy: -112.660 Base-Backbone interact. energy: -0.176 local terms energy: -113.343829 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -33.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -301.621677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.621677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.621677 (E_RNA) where: Base-Base interactions energy: -202.731 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.368 local terms energy: -98.522999 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -14.276 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: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -298.021498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.021498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.021498 (E_RNA) where: Base-Base interactions energy: -199.344 where: short stacking energy: -88.066 Base-Backbone interact. energy: -0.057 local terms energy: -98.620512 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -131.121871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.121871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.121871 (E_RNA) where: Base-Base interactions energy: -56.150 where: short stacking energy: -45.241 Base-Backbone interact. energy: -0.409 local terms energy: -74.562890 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -6.445 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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -146.179033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.179033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.179033 (E_RNA) where: Base-Base interactions energy: -76.777 where: short stacking energy: -42.440 Base-Backbone interact. energy: -0.842 local terms energy: -68.559802 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -11.395 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -110.878137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.878137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.878137 (E_RNA) where: Base-Base interactions energy: -51.936 where: short stacking energy: -37.967 Base-Backbone interact. energy: -1.236 local terms energy: -57.706573 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: 3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -394.441477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.441477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.441477 (E_RNA) where: Base-Base interactions energy: -269.580 where: short stacking energy: -120.239 Base-Backbone interact. energy: -0.007 local terms energy: -124.854734 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -17.960 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: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -379.605294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.605294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.605294 (E_RNA) where: Base-Base interactions energy: -262.877 where: short stacking energy: -118.452 Base-Backbone interact. energy: -0.044 local terms energy: -116.684374 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -365.865677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.865677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.865677 (E_RNA) where: Base-Base interactions energy: -248.887 where: short stacking energy: -112.398 Base-Backbone interact. energy: 0.878 local terms energy: -117.856549 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -367.299123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.299123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.299123 (E_RNA) where: Base-Base interactions energy: -252.058 where: short stacking energy: -114.230 Base-Backbone interact. energy: 1.165 local terms energy: -116.406063 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -33.192 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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -356.313078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.313078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.313078 (E_RNA) where: Base-Base interactions energy: -243.643 where: short stacking energy: -103.574 Base-Backbone interact. energy: 0.588 local terms energy: -113.258424 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -293.714163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.714163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.714163 (E_RNA) where: Base-Base interactions energy: -197.374 where: short stacking energy: -75.655 Base-Backbone interact. energy: -0.956 local terms energy: -95.384647 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -17.964 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: 178 Temperature: 1.200000 Total energy: -323.116400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.116400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.116400 (E_RNA) where: Base-Base interactions energy: -219.308 where: short stacking energy: -93.627 Base-Backbone interact. energy: -0.469 local terms energy: -103.339099 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -30.683 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: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -118.051390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.051390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.051390 (E_RNA) where: Base-Base interactions energy: -44.329 where: short stacking energy: -44.329 Base-Backbone interact. energy: -0.101 local terms energy: -73.621270 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -114.777017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.777017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.777017 (E_RNA) where: Base-Base interactions energy: -45.226 where: short stacking energy: -36.272 Base-Backbone interact. energy: 0.050 local terms energy: -69.600554 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -110.973091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.973091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.973091 (E_RNA) where: Base-Base interactions energy: -46.448 where: short stacking energy: -32.110 Base-Backbone interact. energy: -0.275 local terms energy: -64.250230 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -396.707366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.707366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.707366 (E_RNA) where: Base-Base interactions energy: -266.216 where: short stacking energy: -122.743 Base-Backbone interact. energy: -0.285 local terms energy: -130.206445 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -385.413306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.413306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.413306 (E_RNA) where: Base-Base interactions energy: -264.787 where: short stacking energy: -121.613 Base-Backbone interact. energy: -0.167 local terms energy: -120.460135 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -375.077433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.077433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.077433 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.321 local terms energy: -113.444676 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -360.660703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.660703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.660703 (E_RNA) where: Base-Base interactions energy: -251.428 where: short stacking energy: -117.722 Base-Backbone interact. energy: -0.857 local terms energy: -108.375777 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -367.402788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.402788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.402788 (E_RNA) where: Base-Base interactions energy: -256.640 where: short stacking energy: -112.622 Base-Backbone interact. energy: 3.165 local terms energy: -113.928301 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -309.258706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.258706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.258706 (E_RNA) where: Base-Base interactions energy: -210.145 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.553 local terms energy: -98.560690 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -22.829 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: 179 Temperature: 1.200000 Total energy: -323.228253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.228253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.228253 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -89.566 Base-Backbone interact. energy: -0.028 local terms energy: -101.027792 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -126.010898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.010898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.010898 (E_RNA) where: Base-Base interactions energy: -46.534 where: short stacking energy: -39.032 Base-Backbone interact. energy: -1.039 local terms energy: -78.437248 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -115.607683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.607683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.607683 (E_RNA) where: Base-Base interactions energy: -47.598 where: short stacking energy: -46.097 Base-Backbone interact. energy: -0.221 local terms energy: -67.788752 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -5.098 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: 179 Temperature: 1.350000 Total energy: -107.748116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.748116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.748116 (E_RNA) where: Base-Base interactions energy: -42.906 where: short stacking energy: -34.210 Base-Backbone interact. energy: 1.807 local terms energy: -66.649136 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: 3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -393.917184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.917184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.917184 (E_RNA) where: Base-Base interactions energy: -270.836 where: short stacking energy: -117.790 Base-Backbone interact. energy: 0.423 local terms energy: -123.503740 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -388.263071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.263071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.263071 (E_RNA) where: Base-Base interactions energy: -258.929 where: short stacking energy: -120.235 Base-Backbone interact. energy: -0.724 local terms energy: -128.610205 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.297 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -375.418680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.418680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.418680 (E_RNA) where: Base-Base interactions energy: -249.266 where: short stacking energy: -106.287 Base-Backbone interact. energy: -0.009 local terms energy: -126.143323 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -374.313003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.313003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.313003 (E_RNA) where: Base-Base interactions energy: -256.145 where: short stacking energy: -113.220 Base-Backbone interact. energy: -0.008 local terms energy: -118.160638 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -366.556282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.556282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.556282 (E_RNA) where: Base-Base interactions energy: -240.034 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.066 local terms energy: -126.455846 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -305.902166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.902166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.902166 (E_RNA) where: Base-Base interactions energy: -214.312 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.608 local terms energy: -90.981939 where: bonds (distance) C4'-P energy: -9.488 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -316.660620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.660620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.660620 (E_RNA) where: Base-Base interactions energy: -214.370 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.287 local terms energy: -102.003340 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -30.411 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: 8, replica: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -128.162720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.162720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.162720 (E_RNA) where: Base-Base interactions energy: -51.705 where: short stacking energy: -42.519 Base-Backbone interact. energy: -0.263 local terms energy: -76.195198 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: 0.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -113.641509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.641509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.641509 (E_RNA) where: Base-Base interactions energy: -51.988 where: short stacking energy: -29.828 Base-Backbone interact. energy: -0.490 local terms energy: -61.163309 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: 2.780 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: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -108.484988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.484988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.484988 (E_RNA) where: Base-Base interactions energy: -35.285 where: short stacking energy: -32.593 Base-Backbone interact. energy: -0.989 local terms energy: -72.211432 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -13.768 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: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -393.195359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.195359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.195359 (E_RNA) where: Base-Base interactions energy: -266.792 where: short stacking energy: -121.068 Base-Backbone interact. energy: -0.090 local terms energy: -126.312975 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -386.924304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.924304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924304 (E_RNA) where: Base-Base interactions energy: -264.722 where: short stacking energy: -123.110 Base-Backbone interact. energy: -0.684 local terms energy: -121.518413 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -374.720278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.720278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.720278 (E_RNA) where: Base-Base interactions energy: -255.517 where: short stacking energy: -111.657 Base-Backbone interact. energy: -0.006 local terms energy: -119.196939 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -368.297943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.297943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.297943 (E_RNA) where: Base-Base interactions energy: -249.403 where: short stacking energy: -110.947 Base-Backbone interact. energy: -0.479 local terms energy: -118.416813 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -364.459281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.459281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.459281 (E_RNA) where: Base-Base interactions energy: -244.740 where: short stacking energy: -102.055 Base-Backbone interact. energy: -0.005 local terms energy: -119.714585 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -31.867 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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -321.641117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.641117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.641117 (E_RNA) where: Base-Base interactions energy: -221.067 where: short stacking energy: -80.621 Base-Backbone interact. energy: -0.618 local terms energy: -99.956196 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -299.367201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.367201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.367201 (E_RNA) where: Base-Base interactions energy: -193.164 where: short stacking energy: -82.956 Base-Backbone interact. energy: -0.130 local terms energy: -106.073664 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -131.375122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.375122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.375122 (E_RNA) where: Base-Base interactions energy: -46.006 where: short stacking energy: -29.009 Base-Backbone interact. energy: -0.338 local terms energy: -85.031892 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -3.320 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -108.985337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.985337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.985337 (E_RNA) where: Base-Base interactions energy: -40.487 where: short stacking energy: -30.608 Base-Backbone interact. energy: -0.185 local terms energy: -68.313722 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: 2.277 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -118.498645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.498645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.498645 (E_RNA) where: Base-Base interactions energy: -49.152 where: short stacking energy: -41.354 Base-Backbone interact. energy: -0.146 local terms energy: -69.201183 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -2.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -397.088936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.088936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.088936 (E_RNA) where: Base-Base interactions energy: -268.977 where: short stacking energy: -117.213 Base-Backbone interact. energy: -0.598 local terms energy: -127.513994 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -38.267 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: 182 Temperature: 0.950000 Total energy: -393.216071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.216071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.216071 (E_RNA) where: Base-Base interactions energy: -263.275 where: short stacking energy: -118.138 Base-Backbone interact. energy: -0.153 local terms energy: -129.788526 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -367.668168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.668168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.668168 (E_RNA) where: Base-Base interactions energy: -247.956 where: short stacking energy: -110.352 Base-Backbone interact. energy: -0.893 local terms energy: -118.819140 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -357.012210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.012210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.012210 (E_RNA) where: Base-Base interactions energy: -248.805 where: short stacking energy: -109.654 Base-Backbone interact. energy: -0.029 local terms energy: -108.178328 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -352.648295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.648295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.648295 (E_RNA) where: Base-Base interactions energy: -236.313 where: short stacking energy: -107.633 Base-Backbone interact. energy: -0.656 local terms energy: -115.679543 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -318.735083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.735083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.735083 (E_RNA) where: Base-Base interactions energy: -215.859 where: short stacking energy: -88.928 Base-Backbone interact. energy: -0.067 local terms energy: -102.809795 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -29.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -290.498659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.498659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.498659 (E_RNA) where: Base-Base interactions energy: -191.843 where: short stacking energy: -80.972 Base-Backbone interact. energy: -0.763 local terms energy: -97.892864 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -24.053 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: 182 Temperature: 1.250000 Total energy: -121.272456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.272456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.272456 (E_RNA) where: Base-Base interactions energy: -50.548 where: short stacking energy: -48.518 Base-Backbone interact. energy: -0.060 local terms energy: -70.664401 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -118.048835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.048835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.048835 (E_RNA) where: Base-Base interactions energy: -48.555 where: short stacking energy: -43.961 Base-Backbone interact. energy: -0.553 local terms energy: -68.940678 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -4.517 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -115.634054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.634054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.634054 (E_RNA) where: Base-Base interactions energy: -47.407 where: short stacking energy: -41.960 Base-Backbone interact. energy: -0.540 local terms energy: -67.687006 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -2.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -405.847415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.847415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.847415 (E_RNA) where: Base-Base interactions energy: -273.998 where: short stacking energy: -127.943 Base-Backbone interact. energy: -0.301 local terms energy: -131.548219 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -394.854022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.854022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.854022 (E_RNA) where: Base-Base interactions energy: -271.501 where: short stacking energy: -126.130 Base-Backbone interact. energy: -0.857 local terms energy: -122.496615 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -33.779 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: 183 Temperature: 1.000000 Total energy: -373.617939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.617939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.617939 (E_RNA) where: Base-Base interactions energy: -253.501 where: short stacking energy: -113.089 Base-Backbone interact. energy: -0.712 local terms energy: -119.404905 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -34.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -351.992626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.992626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.992626 (E_RNA) where: Base-Base interactions energy: -236.941 where: short stacking energy: -101.447 Base-Backbone interact. energy: -0.046 local terms energy: -115.005556 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -353.655959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.655959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.655959 (E_RNA) where: Base-Base interactions energy: -242.079 where: short stacking energy: -105.602 Base-Backbone interact. energy: -0.004 local terms energy: -111.572719 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -325.534946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.534946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.534946 (E_RNA) where: Base-Base interactions energy: -214.177 where: short stacking energy: -88.724 Base-Backbone interact. energy: -0.013 local terms energy: -111.344932 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -29.704 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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -289.068234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.068234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.068234 (E_RNA) where: Base-Base interactions energy: -191.961 where: short stacking energy: -69.503 Base-Backbone interact. energy: 0.407 local terms energy: -97.513710 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -20.145 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: 183 Temperature: 1.250000 Total energy: -121.293670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.293670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.293670 (E_RNA) where: Base-Base interactions energy: -48.927 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.152 local terms energy: -72.214624 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -2.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -112.965001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.965001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.965001 (E_RNA) where: Base-Base interactions energy: -44.613 where: short stacking energy: -44.322 Base-Backbone interact. energy: -0.658 local terms energy: -67.693809 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -12.470 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: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -106.990197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.990197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.990197 (E_RNA) where: Base-Base interactions energy: -24.839 where: short stacking energy: -23.623 Base-Backbone interact. energy: -0.128 local terms energy: -82.023102 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -2.866 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: 184 Temperature: 0.900000 Total energy: -395.181186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.181186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.181186 (E_RNA) where: Base-Base interactions energy: -266.433 where: short stacking energy: -125.458 Base-Backbone interact. energy: -1.010 local terms energy: -127.737851 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -387.359919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.359919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.359919 (E_RNA) where: Base-Base interactions energy: -261.494 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.100 local terms energy: -125.765759 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -22.144 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: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -368.194237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.194237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.194237 (E_RNA) where: Base-Base interactions energy: -250.813 where: short stacking energy: -115.761 Base-Backbone interact. energy: -0.580 local terms energy: -116.800991 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -358.732509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.732509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.732509 (E_RNA) where: Base-Base interactions energy: -250.491 where: short stacking energy: -105.959 Base-Backbone interact. energy: -0.011 local terms energy: -108.230150 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -330.536198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.536198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.536198 (E_RNA) where: Base-Base interactions energy: -216.024 where: short stacking energy: -88.120 Base-Backbone interact. energy: -0.740 local terms energy: -113.772001 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -337.516817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.516817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.516817 (E_RNA) where: Base-Base interactions energy: -228.664 where: short stacking energy: -96.010 Base-Backbone interact. energy: -0.482 local terms energy: -108.370375 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -26.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -289.824257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.824257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.824257 (E_RNA) where: Base-Base interactions energy: -199.814 where: short stacking energy: -75.682 Base-Backbone interact. energy: -0.622 local terms energy: -89.388070 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -10.783 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -20.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -206.548147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.548147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.548147 (E_RNA) where: Base-Base interactions energy: -119.794 where: short stacking energy: -66.820 Base-Backbone interact. energy: -0.073 local terms energy: -86.681394 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -112.405747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.405747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.405747 (E_RNA) where: Base-Base interactions energy: -38.313 where: short stacking energy: -32.775 Base-Backbone interact. energy: -0.405 local terms energy: -73.688469 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: 3.131 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: 184 Temperature: 1.350000 Total energy: -105.404951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.404951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.404951 (E_RNA) where: Base-Base interactions energy: -43.844 where: short stacking energy: -37.220 Base-Backbone interact. energy: -0.382 local terms energy: -61.179081 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -14.823 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -389.509820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.509820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.509820 (E_RNA) where: Base-Base interactions energy: -261.480 where: short stacking energy: -118.754 Base-Backbone interact. energy: -0.214 local terms energy: -127.814996 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -40.264 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: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -377.791479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.791479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.791479 (E_RNA) where: Base-Base interactions energy: -262.426 where: short stacking energy: -111.617 Base-Backbone interact. energy: -0.007 local terms energy: -115.358109 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -30.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -367.978474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.978474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.978474 (E_RNA) where: Base-Base interactions energy: -250.769 where: short stacking energy: -117.616 Base-Backbone interact. energy: -0.006 local terms energy: -117.203699 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -16.411 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: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -373.119120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.119120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.119120 (E_RNA) where: Base-Base interactions energy: -252.181 where: short stacking energy: -115.620 Base-Backbone interact. energy: -0.059 local terms energy: -120.879407 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -337.968941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.968941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.968941 (E_RNA) where: Base-Base interactions energy: -224.135 where: short stacking energy: -94.533 Base-Backbone interact. energy: -0.066 local terms energy: -113.768273 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -357.267787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.267787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.267787 (E_RNA) where: Base-Base interactions energy: -233.939 where: short stacking energy: -105.649 Base-Backbone interact. energy: -0.330 local terms energy: -122.998444 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -298.261546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.261546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.261546 (E_RNA) where: Base-Base interactions energy: -197.825 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.492 local terms energy: -99.944917 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -15.589 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -192.416637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.416637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.416637 (E_RNA) where: Base-Base interactions energy: -106.140 where: short stacking energy: -66.246 Base-Backbone interact. energy: -2.177 local terms energy: -84.099390 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -15.935 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: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -119.717753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.717753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.717753 (E_RNA) where: Base-Base interactions energy: -47.134 where: short stacking energy: -42.405 Base-Backbone interact. energy: -0.560 local terms energy: -72.023526 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -116.146647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.146647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.146647 (E_RNA) where: Base-Base interactions energy: -47.473 where: short stacking energy: -30.076 Base-Backbone interact. energy: 0.994 local terms energy: -69.667549 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: 0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -388.972084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.972084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.972084 (E_RNA) where: Base-Base interactions energy: -265.857 where: short stacking energy: -113.256 Base-Backbone interact. energy: -2.536 local terms energy: -120.579003 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -383.701394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.701394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.701394 (E_RNA) where: Base-Base interactions energy: -267.171 where: short stacking energy: -117.337 Base-Backbone interact. energy: -0.528 local terms energy: -116.002046 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -369.338483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.338483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.338483 (E_RNA) where: Base-Base interactions energy: -253.674 where: short stacking energy: -109.313 Base-Backbone interact. energy: -0.425 local terms energy: -115.240307 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -32.927 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -370.481079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.481079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.481079 (E_RNA) where: Base-Base interactions energy: -256.206 where: short stacking energy: -114.450 Base-Backbone interact. energy: 0.151 local terms energy: -114.425717 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -32.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -349.934177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.934177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.934177 (E_RNA) where: Base-Base interactions energy: -241.685 where: short stacking energy: -103.023 Base-Backbone interact. energy: 0.814 local terms energy: -109.063623 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -36.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -344.460512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.460512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.460512 (E_RNA) where: Base-Base interactions energy: -229.407 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.043 local terms energy: -115.010135 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -314.197160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.197160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.197160 (E_RNA) where: Base-Base interactions energy: -204.494 where: short stacking energy: -83.570 Base-Backbone interact. energy: -0.247 local terms energy: -109.456258 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -17.390 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: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -182.883613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.883613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.883613 (E_RNA) where: Base-Base interactions energy: -97.203 where: short stacking energy: -56.975 Base-Backbone interact. energy: -0.073 local terms energy: -85.607954 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -8.151 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -119.389422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.389422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.389422 (E_RNA) where: Base-Base interactions energy: -42.263 where: short stacking energy: -30.958 Base-Backbone interact. energy: -0.959 local terms energy: -76.167814 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -106.898516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.898516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.898516 (E_RNA) where: Base-Base interactions energy: -28.748 where: short stacking energy: -28.748 Base-Backbone interact. energy: -0.287 local terms energy: -77.863645 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: 1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -396.526714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.526714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.526714 (E_RNA) where: Base-Base interactions energy: -263.551 where: short stacking energy: -115.452 Base-Backbone interact. energy: -2.102 local terms energy: -130.873703 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -385.914003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.914003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.914003 (E_RNA) where: Base-Base interactions energy: -261.993 where: short stacking energy: -117.488 Base-Backbone interact. energy: 0.346 local terms energy: -124.266544 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -35.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -373.613379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.613379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.613379 (E_RNA) where: Base-Base interactions energy: -262.039 where: short stacking energy: -118.467 Base-Backbone interact. energy: -0.001 local terms energy: -111.573201 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -16.440 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -367.908369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.908369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.908369 (E_RNA) where: Base-Base interactions energy: -255.238 where: short stacking energy: -110.961 Base-Backbone interact. energy: -0.741 local terms energy: -111.928901 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -362.916070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.916070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.916070 (E_RNA) where: Base-Base interactions energy: -243.187 where: short stacking energy: -117.850 Base-Backbone interact. energy: -0.304 local terms energy: -119.424697 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -24.171 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -34.263 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: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -320.093465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.093465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.093465 (E_RNA) where: Base-Base interactions energy: -223.874 where: short stacking energy: -94.300 Base-Backbone interact. energy: -1.498 local terms energy: -94.721964 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -23.960 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -318.934644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.934644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.934644 (E_RNA) where: Base-Base interactions energy: -216.963 where: short stacking energy: -83.100 Base-Backbone interact. energy: -0.246 local terms energy: -101.725556 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -133.765618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.765618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.765618 (E_RNA) where: Base-Base interactions energy: -68.453 where: short stacking energy: -38.183 Base-Backbone interact. energy: -1.180 local terms energy: -64.132506 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -1.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -155.409111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.409111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.409111 (E_RNA) where: Base-Base interactions energy: -82.467 where: short stacking energy: -46.197 Base-Backbone interact. energy: 1.732 local terms energy: -74.673751 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -7.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -108.209131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.209131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.209131 (E_RNA) where: Base-Base interactions energy: -34.482 where: short stacking energy: -25.604 Base-Backbone interact. energy: 0.685 local terms energy: -74.412239 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -6.411 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: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -390.616559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.616559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.616559 (E_RNA) where: Base-Base interactions energy: -259.285 where: short stacking energy: -117.809 Base-Backbone interact. energy: -0.222 local terms energy: -131.109358 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -385.676508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.676508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.676508 (E_RNA) where: Base-Base interactions energy: -253.421 where: short stacking energy: -112.470 Base-Backbone interact. energy: -0.132 local terms energy: -132.123101 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -37.816 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: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -373.845101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.845101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.845101 (E_RNA) where: Base-Base interactions energy: -251.337 where: short stacking energy: -108.516 Base-Backbone interact. energy: -0.069 local terms energy: -122.438902 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -370.475520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.475520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.475520 (E_RNA) where: Base-Base interactions energy: -253.436 where: short stacking energy: -107.973 Base-Backbone interact. energy: -0.786 local terms energy: -116.253617 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -371.622342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.622342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.622342 (E_RNA) where: Base-Base interactions energy: -257.064 where: short stacking energy: -114.050 Base-Backbone interact. energy: -0.007 local terms energy: -114.551342 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -312.096775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.096775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.096775 (E_RNA) where: Base-Base interactions energy: -195.629 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.415 local terms energy: -116.052227 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -27.287 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: 188 Temperature: 1.200000 Total energy: -303.076063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.076063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.076063 (E_RNA) where: Base-Base interactions energy: -200.055 where: short stacking energy: -80.431 Base-Backbone interact. energy: 0.868 local terms energy: -103.888791 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -128.362832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.362832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.362832 (E_RNA) where: Base-Base interactions energy: -54.135 where: short stacking energy: -44.816 Base-Backbone interact. energy: 0.601 local terms energy: -74.828083 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -113.869032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.869032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.869032 (E_RNA) where: Base-Base interactions energy: -47.156 where: short stacking energy: -47.156 Base-Backbone interact. energy: -0.021 local terms energy: -66.691975 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -4.514 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: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -107.851141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.851141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851141 (E_RNA) where: Base-Base interactions energy: -45.241 where: short stacking energy: -27.548 Base-Backbone interact. energy: -0.069 local terms energy: -62.541168 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: 3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -380.092015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.092015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.092015 (E_RNA) where: Base-Base interactions energy: -258.430 where: short stacking energy: -108.153 Base-Backbone interact. energy: -1.068 local terms energy: -120.593671 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -11.052 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: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -369.233273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.233273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.233273 (E_RNA) where: Base-Base interactions energy: -252.695 where: short stacking energy: -107.135 Base-Backbone interact. energy: -0.715 local terms energy: -115.823854 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -382.559652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.559652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.559652 (E_RNA) where: Base-Base interactions energy: -257.038 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.299 local terms energy: -125.222503 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -366.175404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.175404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.175404 (E_RNA) where: Base-Base interactions energy: -244.822 where: short stacking energy: -111.426 Base-Backbone interact. energy: -0.453 local terms energy: -120.900154 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -363.814922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.814922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.814922 (E_RNA) where: Base-Base interactions energy: -253.151 where: short stacking energy: -114.570 Base-Backbone interact. energy: -0.024 local terms energy: -110.639626 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -33.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -305.619514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.619514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.619514 (E_RNA) where: Base-Base interactions energy: -194.294 where: short stacking energy: -77.364 Base-Backbone interact. energy: -0.818 local terms energy: -110.507376 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -315.936372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.936372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.936372 (E_RNA) where: Base-Base interactions energy: -206.025 where: short stacking energy: -78.134 Base-Backbone interact. energy: -0.098 local terms energy: -109.813119 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -121.424929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.424929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.424929 (E_RNA) where: Base-Base interactions energy: -47.285 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.364 local terms energy: -73.775584 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -114.762854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.762854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.762854 (E_RNA) where: Base-Base interactions energy: -45.505 where: short stacking energy: -44.235 Base-Backbone interact. energy: 0.144 local terms energy: -69.402392 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -118.561718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.561718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.561718 (E_RNA) where: Base-Base interactions energy: -47.744 where: short stacking energy: -47.744 Base-Backbone interact. energy: -0.216 local terms energy: -70.601556 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -375.573138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.573138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573138 (E_RNA) where: Base-Base interactions energy: -257.172 where: short stacking energy: -113.340 Base-Backbone interact. energy: -0.633 local terms energy: -117.768546 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -30.218 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: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -380.973096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.973096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.973096 (E_RNA) where: Base-Base interactions energy: -259.428 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.404 local terms energy: -121.140947 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -372.279628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.279628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.279628 (E_RNA) where: Base-Base interactions energy: -247.826 where: short stacking energy: -109.822 Base-Backbone interact. energy: -0.021 local terms energy: -124.432514 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -31.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -369.880688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.880688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.880688 (E_RNA) where: Base-Base interactions energy: -250.711 where: short stacking energy: -117.199 Base-Backbone interact. energy: 0.612 local terms energy: -119.782291 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -34.179 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: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -359.903713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.903713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.903713 (E_RNA) where: Base-Base interactions energy: -244.553 where: short stacking energy: -101.527 Base-Backbone interact. energy: -0.115 local terms energy: -115.235579 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -30.431 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: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -315.035495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.035495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.035495 (E_RNA) where: Base-Base interactions energy: -215.547 where: short stacking energy: -85.786 Base-Backbone interact. energy: -0.551 local terms energy: -98.937756 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -293.245385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.245385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.245385 (E_RNA) where: Base-Base interactions energy: -195.446 where: short stacking energy: -89.343 Base-Backbone interact. energy: -0.103 local terms energy: -97.695980 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -20.189 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -130.247945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.247945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.247945 (E_RNA) where: Base-Base interactions energy: -62.073 where: short stacking energy: -36.854 Base-Backbone interact. energy: -0.368 local terms energy: -67.806788 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -12.594 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: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -130.838940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.838940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.838940 (E_RNA) where: Base-Base interactions energy: -58.558 where: short stacking energy: -43.380 Base-Backbone interact. energy: 0.151 local terms energy: -72.431124 where: bonds (distance) C4'-P energy: -13.512 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -9.026 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: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -114.660001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.660001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.660001 (E_RNA) where: Base-Base interactions energy: -56.816 where: short stacking energy: -43.434 Base-Backbone interact. energy: -0.835 local terms energy: -57.009548 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -4.530 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: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -390.155512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.155512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.155512 (E_RNA) where: Base-Base interactions energy: -266.927 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.401 local terms energy: -122.828390 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -35.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -379.429063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.429063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.429063 (E_RNA) where: Base-Base interactions energy: -258.450 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.015 local terms energy: -120.963633 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -30.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -373.060293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.060293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.060293 (E_RNA) where: Base-Base interactions energy: -256.143 where: short stacking energy: -115.302 Base-Backbone interact. energy: -0.130 local terms energy: -116.787111 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -34.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -360.169381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.169381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.169381 (E_RNA) where: Base-Base interactions energy: -242.729 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.704 local terms energy: -116.736091 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -357.840759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.840759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.840759 (E_RNA) where: Base-Base interactions energy: -252.412 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.621 local terms energy: -104.807306 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -31.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -319.536926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.536926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.536926 (E_RNA) where: Base-Base interactions energy: -219.750 where: short stacking energy: -85.490 Base-Backbone interact. energy: -0.261 local terms energy: -99.526885 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -312.943695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.943695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.943695 (E_RNA) where: Base-Base interactions energy: -222.063 where: short stacking energy: -86.364 Base-Backbone interact. energy: -0.426 local terms energy: -90.454873 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -117.361995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.361995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.361995 (E_RNA) where: Base-Base interactions energy: -51.237 where: short stacking energy: -33.294 Base-Backbone interact. energy: -1.714 local terms energy: -64.410293 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -11.494 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -129.300587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.300587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.300587 (E_RNA) where: Base-Base interactions energy: -57.124 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.233 local terms energy: -71.943254 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -7.918 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: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -120.551441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.551441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.551441 (E_RNA) where: Base-Base interactions energy: -44.254 where: short stacking energy: -40.593 Base-Backbone interact. energy: -0.232 local terms energy: -76.065552 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -390.279289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.279289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.279289 (E_RNA) where: Base-Base interactions energy: -270.469 where: short stacking energy: -122.548 Base-Backbone interact. energy: -0.028 local terms energy: -119.782325 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -19.247 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -381.165664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.165664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.165664 (E_RNA) where: Base-Base interactions energy: -257.415 where: short stacking energy: -119.582 Base-Backbone interact. energy: -0.021 local terms energy: -123.730099 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -380.589573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.589573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.589573 (E_RNA) where: Base-Base interactions energy: -255.941 where: short stacking energy: -117.772 Base-Backbone interact. energy: -0.306 local terms energy: -124.342364 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -367.092868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.092868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.092868 (E_RNA) where: Base-Base interactions energy: -247.126 where: short stacking energy: -113.235 Base-Backbone interact. energy: -0.209 local terms energy: -119.758156 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -352.744955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.744955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.744955 (E_RNA) where: Base-Base interactions energy: -247.211 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.120 local terms energy: -105.414122 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -320.208210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.208210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.208210 (E_RNA) where: Base-Base interactions energy: -218.445 where: short stacking energy: -94.741 Base-Backbone interact. energy: -0.052 local terms energy: -101.710695 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -28.423 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: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -309.727003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.727003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.727003 (E_RNA) where: Base-Base interactions energy: -220.743 where: short stacking energy: -84.065 Base-Backbone interact. energy: -1.297 local terms energy: -87.687088 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -131.341047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.341047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.341047 (E_RNA) where: Base-Base interactions energy: -62.860 where: short stacking energy: -35.692 Base-Backbone interact. energy: 1.026 local terms energy: -69.507351 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -1.918 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: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -147.826054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.826054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.826054 (E_RNA) where: Base-Base interactions energy: -73.821 where: short stacking energy: -46.751 Base-Backbone interact. energy: -0.573 local terms energy: -73.432325 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -113.375309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.375309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.375309 (E_RNA) where: Base-Base interactions energy: -44.993 where: short stacking energy: -25.348 Base-Backbone interact. energy: 2.778 local terms energy: -71.160355 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -9.891 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: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -387.677489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.677489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.677489 (E_RNA) where: Base-Base interactions energy: -264.787 where: short stacking energy: -123.682 Base-Backbone interact. energy: -0.038 local terms energy: -122.852775 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -32.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -380.784060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.784060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.784060 (E_RNA) where: Base-Base interactions energy: -266.061 where: short stacking energy: -114.961 Base-Backbone interact. energy: -0.741 local terms energy: -113.982063 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -374.927406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.927406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.927406 (E_RNA) where: Base-Base interactions energy: -255.475 where: short stacking energy: -112.516 Base-Backbone interact. energy: -0.502 local terms energy: -118.950239 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -365.851363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.851363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.851363 (E_RNA) where: Base-Base interactions energy: -252.923 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.393 local terms energy: -112.534894 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -348.421296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.421296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.421296 (E_RNA) where: Base-Base interactions energy: -242.840 where: short stacking energy: -95.838 Base-Backbone interact. energy: 0.705 local terms energy: -106.286024 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -31.453 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -329.692025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.692025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.692025 (E_RNA) where: Base-Base interactions energy: -234.344 where: short stacking energy: -88.107 Base-Backbone interact. energy: -0.194 local terms energy: -95.154627 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -22.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -311.750147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.750147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.750147 (E_RNA) where: Base-Base interactions energy: -214.437 where: short stacking energy: -93.776 Base-Backbone interact. energy: -0.318 local terms energy: -96.995148 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -26.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -116.677224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.677224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.677224 (E_RNA) where: Base-Base interactions energy: -48.559 where: short stacking energy: -33.811 Base-Backbone interact. energy: -0.258 local terms energy: -67.859856 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: 0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -116.019948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.019948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.019948 (E_RNA) where: Base-Base interactions energy: -35.802 where: short stacking energy: -30.667 Base-Backbone interact. energy: -1.272 local terms energy: -78.945169 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -117.310275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.310275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.310275 (E_RNA) where: Base-Base interactions energy: -44.083 where: short stacking energy: -31.618 Base-Backbone interact. energy: -0.229 local terms energy: -72.997938 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -12.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -402.802141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.802141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.802141 (E_RNA) where: Base-Base interactions energy: -271.672 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.496 local terms energy: -130.634774 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -391.712044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.712044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.712044 (E_RNA) where: Base-Base interactions energy: -272.962 where: short stacking energy: -123.271 Base-Backbone interact. energy: -0.010 local terms energy: -118.740465 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -377.705330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.705330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.705330 (E_RNA) where: Base-Base interactions energy: -259.956 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.886 local terms energy: -116.863539 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -15.320 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: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -373.686403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.686403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.686403 (E_RNA) where: Base-Base interactions energy: -247.544 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.764 local terms energy: -125.378356 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -364.331085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.331085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.331085 (E_RNA) where: Base-Base interactions energy: -241.577 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.380 local terms energy: -122.374452 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -32.047 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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -320.662854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.662854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.662854 (E_RNA) where: Base-Base interactions energy: -224.087 where: short stacking energy: -94.671 Base-Backbone interact. energy: -0.299 local terms energy: -96.277733 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -313.478857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.478857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.478857 (E_RNA) where: Base-Base interactions energy: -219.758 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.033 local terms energy: -93.687688 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -28.025 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: 194 Temperature: 1.250000 Total energy: -137.264186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.264186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.264186 (E_RNA) where: Base-Base interactions energy: -61.017 where: short stacking energy: -44.121 Base-Backbone interact. energy: -0.646 local terms energy: -75.600961 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -6.689 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: 194 Temperature: 1.300000 Total energy: -120.566985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.566985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.566985 (E_RNA) where: Base-Base interactions energy: -40.859 where: short stacking energy: -36.574 Base-Backbone interact. energy: -0.351 local terms energy: -79.356392 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -7.358 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: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -110.242449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.242449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.242449 (E_RNA) where: Base-Base interactions energy: -46.269 where: short stacking energy: -35.673 Base-Backbone interact. energy: 0.090 local terms energy: -64.063451 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -10.469 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -392.791100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.791100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.791100 (E_RNA) where: Base-Base interactions energy: -266.630 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.000 local terms energy: -126.161047 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -387.102491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.102491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.102491 (E_RNA) where: Base-Base interactions energy: -259.149 where: short stacking energy: -119.310 Base-Backbone interact. energy: -0.105 local terms energy: -127.848736 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -382.271333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.271333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.271333 (E_RNA) where: Base-Base interactions energy: -261.012 where: short stacking energy: -118.732 Base-Backbone interact. energy: -0.192 local terms energy: -121.067919 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -366.379671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.379671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.379671 (E_RNA) where: Base-Base interactions energy: -251.576 where: short stacking energy: -115.012 Base-Backbone interact. energy: 2.159 local terms energy: -116.962825 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -32.805 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: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -373.301762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.301762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.301762 (E_RNA) where: Base-Base interactions energy: -247.516 where: short stacking energy: -105.781 Base-Backbone interact. energy: -0.315 local terms energy: -125.470862 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -330.883285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.883285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.883285 (E_RNA) where: Base-Base interactions energy: -220.838 where: short stacking energy: -87.721 Base-Backbone interact. energy: -0.555 local terms energy: -109.490501 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -25.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -311.947878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.947878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.947878 (E_RNA) where: Base-Base interactions energy: -214.901 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.695 local terms energy: -96.351548 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -128.296087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.296087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.296087 (E_RNA) where: Base-Base interactions energy: -63.686 where: short stacking energy: -44.621 Base-Backbone interact. energy: -0.432 local terms energy: -64.178428 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -4.763 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: 195 Temperature: 1.300000 Total energy: -118.030634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.030634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.030634 (E_RNA) where: Base-Base interactions energy: -49.845 where: short stacking energy: -43.722 Base-Backbone interact. energy: 0.151 local terms energy: -68.336205 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -115.852938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.852938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.852938 (E_RNA) where: Base-Base interactions energy: -41.696 where: short stacking energy: -38.369 Base-Backbone interact. energy: -0.504 local terms energy: -73.653238 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -9.561 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: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -393.520780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.520780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.520780 (E_RNA) where: Base-Base interactions energy: -272.870 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.090 local terms energy: -120.559943 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -373.765704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.765704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.765704 (E_RNA) where: Base-Base interactions energy: -250.414 where: short stacking energy: -109.712 Base-Backbone interact. energy: -0.006 local terms energy: -123.345971 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -375.483910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.483910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.483910 (E_RNA) where: Base-Base interactions energy: -256.243 where: short stacking energy: -112.251 Base-Backbone interact. energy: 0.450 local terms energy: -119.690453 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -362.729514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.729514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.729514 (E_RNA) where: Base-Base interactions energy: -258.097 where: short stacking energy: -115.327 Base-Backbone interact. energy: 0.476 local terms energy: -105.108899 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -31.510 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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -357.259671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.259671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.259671 (E_RNA) where: Base-Base interactions energy: -233.645 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.185 local terms energy: -123.429624 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -15.408 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -316.653394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.653394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.653394 (E_RNA) where: Base-Base interactions energy: -219.221 where: short stacking energy: -87.780 Base-Backbone interact. energy: -0.394 local terms energy: -97.038469 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -24.539 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: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -310.307840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.307840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.307840 (E_RNA) where: Base-Base interactions energy: -211.533 where: short stacking energy: -90.704 Base-Backbone interact. energy: -0.305 local terms energy: -98.469622 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -14.125 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: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -122.723467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.723467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.723467 (E_RNA) where: Base-Base interactions energy: -49.078 where: short stacking energy: -31.659 Base-Backbone interact. energy: -1.450 local terms energy: -72.195613 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.334 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -126.390634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.390634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.390634 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -29.914 Base-Backbone interact. energy: -0.773 local terms energy: -76.739664 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -3.719 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: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -106.724819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.724819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.724819 (E_RNA) where: Base-Base interactions energy: -51.230 where: short stacking energy: -44.657 Base-Backbone interact. energy: 2.503 local terms energy: -57.997465 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -1.374 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: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -397.155953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.155953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.155953 (E_RNA) where: Base-Base interactions energy: -267.019 where: short stacking energy: -125.367 Base-Backbone interact. energy: -0.722 local terms energy: -129.414741 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -39.705 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: 7 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -397.343205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.343205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.343205 (E_RNA) where: Base-Base interactions energy: -273.342 where: short stacking energy: -122.813 Base-Backbone interact. energy: -0.516 local terms energy: -123.485229 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -384.792208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.792208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.792208 (E_RNA) where: Base-Base interactions energy: -259.984 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.004 local terms energy: -124.804721 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -371.671995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.671995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.671995 (E_RNA) where: Base-Base interactions energy: -252.346 where: short stacking energy: -112.730 Base-Backbone interact. energy: -0.003 local terms energy: -119.322604 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -360.107300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.107300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.107300 (E_RNA) where: Base-Base interactions energy: -247.617 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.236 local terms energy: -112.253829 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -324.399037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.399037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.399037 (E_RNA) where: Base-Base interactions energy: -214.853 where: short stacking energy: -84.036 Base-Backbone interact. energy: -1.651 local terms energy: -107.895202 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -281.631596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.631596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.631596 (E_RNA) where: Base-Base interactions energy: -188.873 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.474 local terms energy: -92.284709 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -22.539 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: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -139.982076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.982076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.982076 (E_RNA) where: Base-Base interactions energy: -67.674 where: short stacking energy: -37.906 Base-Backbone interact. energy: -1.647 local terms energy: -70.661465 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -131.472643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.472643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.472643 (E_RNA) where: Base-Base interactions energy: -55.532 where: short stacking energy: -47.167 Base-Backbone interact. energy: 1.371 local terms energy: -77.310982 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -106.688516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.688516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.688516 (E_RNA) where: Base-Base interactions energy: -27.085 where: short stacking energy: -25.752 Base-Backbone interact. energy: 0.628 local terms energy: -80.231355 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: 0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -385.903741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.903741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.903741 (E_RNA) where: Base-Base interactions energy: -259.888 where: short stacking energy: -120.422 Base-Backbone interact. energy: -0.555 local terms energy: -125.461151 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -381.808821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.808821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.808821 (E_RNA) where: Base-Base interactions energy: -257.199 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.540 local terms energy: -124.069735 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -384.967520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.967520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.967520 (E_RNA) where: Base-Base interactions energy: -258.181 where: short stacking energy: -115.524 Base-Backbone interact. energy: -0.704 local terms energy: -126.082503 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -375.825879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.825879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.825879 (E_RNA) where: Base-Base interactions energy: -256.246 where: short stacking energy: -117.357 Base-Backbone interact. energy: -0.080 local terms energy: -119.500232 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -325.519207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.519207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.519207 (E_RNA) where: Base-Base interactions energy: -219.436 where: short stacking energy: -102.332 Base-Backbone interact. energy: -0.009 local terms energy: -106.074435 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -30.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -348.547241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.547241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.547241 (E_RNA) where: Base-Base interactions energy: -239.434 where: short stacking energy: -103.740 Base-Backbone interact. energy: 1.491 local terms energy: -110.603687 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -31.667 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: 198 Temperature: 1.200000 Total energy: -241.963357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.963357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.963357 (E_RNA) where: Base-Base interactions energy: -167.386 where: short stacking energy: -69.127 Base-Backbone interact. energy: -1.137 local terms energy: -73.440144 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -10.322 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: 198 Temperature: 1.250000 Total energy: -120.297542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.297542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.297542 (E_RNA) where: Base-Base interactions energy: -51.346 where: short stacking energy: -39.601 Base-Backbone interact. energy: -1.003 local terms energy: -67.948340 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: 3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -107.365074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.365074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.365074 (E_RNA) where: Base-Base interactions energy: -50.019 where: short stacking energy: -31.999 Base-Backbone interact. energy: -0.247 local terms energy: -57.099355 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: 6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -109.353198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.353198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.353198 (E_RNA) where: Base-Base interactions energy: -38.639 where: short stacking energy: -22.969 Base-Backbone interact. energy: -0.307 local terms energy: -70.407379 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -0.526 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: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -391.856317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.856317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.856317 (E_RNA) where: Base-Base interactions energy: -265.965 where: short stacking energy: -121.070 Base-Backbone interact. energy: -0.025 local terms energy: -125.866860 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -385.578458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.578458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.578458 (E_RNA) where: Base-Base interactions energy: -258.180 where: short stacking energy: -115.358 Base-Backbone interact. energy: -0.287 local terms energy: -127.111949 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -384.681590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.681590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.681590 (E_RNA) where: Base-Base interactions energy: -255.384 where: short stacking energy: -113.917 Base-Backbone interact. energy: -0.101 local terms energy: -129.196365 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -373.258321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.258321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.258321 (E_RNA) where: Base-Base interactions energy: -251.889 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.154 local terms energy: -121.214803 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -313.556954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.556954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.556954 (E_RNA) where: Base-Base interactions energy: -226.459 where: short stacking energy: -91.852 Base-Backbone interact. energy: -0.275 local terms energy: -86.822963 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -22.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -357.652834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.652834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.652834 (E_RNA) where: Base-Base interactions energy: -243.520 where: short stacking energy: -110.661 Base-Backbone interact. energy: -0.115 local terms energy: -114.017851 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -263.454061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.454061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.454061 (E_RNA) where: Base-Base interactions energy: -177.098 where: short stacking energy: -83.720 Base-Backbone interact. energy: -1.091 local terms energy: -85.264273 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -123.702751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.702751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.702751 (E_RNA) where: Base-Base interactions energy: -47.453 where: short stacking energy: -34.683 Base-Backbone interact. energy: -0.153 local terms energy: -76.097237 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -105.565989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.565989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.565989 (E_RNA) where: Base-Base interactions energy: -36.651 where: short stacking energy: -26.800 Base-Backbone interact. energy: 0.954 local terms energy: -69.868835 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: 1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -105.266888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.266888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.266888 (E_RNA) where: Base-Base interactions energy: -42.388 where: short stacking energy: -38.475 Base-Backbone interact. energy: -0.218 local terms energy: -62.660461 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -389.552436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.552436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.552436 (E_RNA) where: Base-Base interactions energy: -263.444 where: short stacking energy: -120.989 Base-Backbone interact. energy: -0.428 local terms energy: -125.680826 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -386.242219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.242219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.242219 (E_RNA) where: Base-Base interactions energy: -261.721 where: short stacking energy: -122.903 Base-Backbone interact. energy: -0.011 local terms energy: -124.510602 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -17.962 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: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -380.410719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.410719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.410719 (E_RNA) where: Base-Base interactions energy: -252.248 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.165 local terms energy: -127.997960 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -359.397909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.397909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.397909 (E_RNA) where: Base-Base interactions energy: -241.401 where: short stacking energy: -107.464 Base-Backbone interact. energy: -0.842 local terms energy: -117.154983 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -16.951 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -360.799117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.799117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.799117 (E_RNA) where: Base-Base interactions energy: -245.110 where: short stacking energy: -108.082 Base-Backbone interact. energy: -0.382 local terms energy: -115.307178 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -304.752132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.752132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.752132 (E_RNA) where: Base-Base interactions energy: -201.144 where: short stacking energy: -78.844 Base-Backbone interact. energy: -1.035 local terms energy: -102.573712 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -269.133722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.133722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.133722 (E_RNA) where: Base-Base interactions energy: -166.029 where: short stacking energy: -73.467 Base-Backbone interact. energy: -0.503 local terms energy: -102.602003 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -119.897329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.897329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.897329 (E_RNA) where: Base-Base interactions energy: -50.579 where: short stacking energy: -38.655 Base-Backbone interact. energy: 2.679 local terms energy: -71.997083 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -12.875 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: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -108.337035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.337035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.337035 (E_RNA) where: Base-Base interactions energy: -41.626 where: short stacking energy: -38.893 Base-Backbone interact. energy: 0.135 local terms energy: -66.845749 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: 0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -111.937858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.937858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.937858 (E_RNA) where: Base-Base interactions energy: -33.520 where: short stacking energy: -29.373 Base-Backbone interact. energy: 0.495 local terms energy: -78.912997 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -393.183882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.183882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.183882 (E_RNA) where: Base-Base interactions energy: -272.902 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.488 local terms energy: -119.794207 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -37.077 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: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -380.839819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.839819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.839819 (E_RNA) where: Base-Base interactions energy: -264.356 where: short stacking energy: -120.095 Base-Backbone interact. energy: 0.166 local terms energy: -116.650197 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -19.719 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: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -387.581491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.581491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.581491 (E_RNA) where: Base-Base interactions energy: -261.858 where: short stacking energy: -118.071 Base-Backbone interact. energy: -0.007 local terms energy: -125.716559 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -364.133403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.133403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.133403 (E_RNA) where: Base-Base interactions energy: -261.085 where: short stacking energy: -110.361 Base-Backbone interact. energy: 0.620 local terms energy: -103.668839 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -371.186098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.186098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.186098 (E_RNA) where: Base-Base interactions energy: -254.263 where: short stacking energy: -115.290 Base-Backbone interact. energy: 0.204 local terms energy: -117.127293 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -271.983787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.983787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.983787 (E_RNA) where: Base-Base interactions energy: -181.112 where: short stacking energy: -70.819 Base-Backbone interact. energy: -0.929 local terms energy: -89.942170 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -17.391 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -309.268915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.268915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.268915 (E_RNA) where: Base-Base interactions energy: -202.597 where: short stacking energy: -100.885 Base-Backbone interact. energy: 0.110 local terms energy: -106.781945 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -159.112878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.112878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.112878 (E_RNA) where: Base-Base interactions energy: -76.533 where: short stacking energy: -46.189 Base-Backbone interact. energy: -0.200 local terms energy: -82.380419 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -120.402387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.402387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.402387 (E_RNA) where: Base-Base interactions energy: -41.319 where: short stacking energy: -39.366 Base-Backbone interact. energy: -0.528 local terms energy: -78.555171 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -13.616 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -2.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -102.546167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.546167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.546167 (E_RNA) where: Base-Base interactions energy: -29.865 where: short stacking energy: -19.125 Base-Backbone interact. energy: -0.864 local terms energy: -71.817017 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: 0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -396.373185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.373185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.373185 (E_RNA) where: Base-Base interactions energy: -271.045 where: short stacking energy: -117.001 Base-Backbone interact. energy: -0.007 local terms energy: -125.320982 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -379.056674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.056674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.056674 (E_RNA) where: Base-Base interactions energy: -262.250 where: short stacking energy: -116.692 Base-Backbone interact. energy: -0.009 local terms energy: -116.797706 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -15.488 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -368.465472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.465472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.465472 (E_RNA) where: Base-Base interactions energy: -260.641 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.623 local terms energy: -107.201139 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -359.754212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.754212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.754212 (E_RNA) where: Base-Base interactions energy: -241.739 where: short stacking energy: -111.029 Base-Backbone interact. energy: -1.030 local terms energy: -116.985890 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -363.150768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.150768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.150768 (E_RNA) where: Base-Base interactions energy: -244.578 where: short stacking energy: -108.145 Base-Backbone interact. energy: -0.740 local terms energy: -117.832996 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -15.651 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: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -266.330249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.330249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.330249 (E_RNA) where: Base-Base interactions energy: -178.171 where: short stacking energy: -82.688 Base-Backbone interact. energy: 0.695 local terms energy: -88.854835 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -292.284516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.284516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.284516 (E_RNA) where: Base-Base interactions energy: -200.081 where: short stacking energy: -74.196 Base-Backbone interact. energy: 0.781 local terms energy: -92.984575 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -118.526742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.526742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.526742 (E_RNA) where: Base-Base interactions energy: -44.178 where: short stacking energy: -30.940 Base-Backbone interact. energy: -1.092 local terms energy: -73.256575 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -103.122531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.122531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.122531 (E_RNA) where: Base-Base interactions energy: -45.879 where: short stacking energy: -43.186 Base-Backbone interact. energy: -0.878 local terms energy: -56.366061 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -11.017 flat angles P-C4'-P energy: -1.846 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: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -111.510076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.510076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.510076 (E_RNA) where: Base-Base interactions energy: -55.927 where: short stacking energy: -27.824 Base-Backbone interact. energy: 0.729 local terms energy: -56.312133 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -17.383 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: 2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -394.200199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.200199 (E_RNA) where: Base-Base interactions energy: -262.347 where: short stacking energy: -113.771 Base-Backbone interact. energy: -0.037 local terms energy: -131.816355 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -387.644339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.644339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.644339 (E_RNA) where: Base-Base interactions energy: -264.810 where: short stacking energy: -119.806 Base-Backbone interact. energy: -0.049 local terms energy: -122.784538 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -381.604642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.604642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.604642 (E_RNA) where: Base-Base interactions energy: -267.056 where: short stacking energy: -118.050 Base-Backbone interact. energy: -0.037 local terms energy: -114.511215 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -19.232 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: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -367.951345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.951345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.951345 (E_RNA) where: Base-Base interactions energy: -259.244 where: short stacking energy: -106.655 Base-Backbone interact. energy: 0.761 local terms energy: -109.468024 where: bonds (distance) C4'-P energy: -13.098 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -30.524 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: 5, replica: 7 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -365.259833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.259833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.259833 (E_RNA) where: Base-Base interactions energy: -254.592 where: short stacking energy: -118.572 Base-Backbone interact. energy: -0.108 local terms energy: -110.559981 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -327.833756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.833756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.833756 (E_RNA) where: Base-Base interactions energy: -220.813 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.197 local terms energy: -106.823241 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -270.023783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.023783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.023783 (E_RNA) where: Base-Base interactions energy: -175.926 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.481 local terms energy: -93.616928 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -111.192223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.192223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.192223 (E_RNA) where: Base-Base interactions energy: -44.596 where: short stacking energy: -42.238 Base-Backbone interact. energy: -0.553 local terms energy: -66.043926 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -6.646 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: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -123.300803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.300803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.300803 (E_RNA) where: Base-Base interactions energy: -49.257 where: short stacking energy: -47.678 Base-Backbone interact. energy: -0.281 local terms energy: -73.762733 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -103.506207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.506207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.506207 (E_RNA) where: Base-Base interactions energy: -32.900 where: short stacking energy: -29.124 Base-Backbone interact. energy: 0.360 local terms energy: -70.965807 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -13.567 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -396.072738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.072738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.072738 (E_RNA) where: Base-Base interactions energy: -269.699 where: short stacking energy: -117.381 Base-Backbone interact. energy: -0.001 local terms energy: -126.373060 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -379.957070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.957070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.957070 (E_RNA) where: Base-Base interactions energy: -257.994 where: short stacking energy: -117.531 Base-Backbone interact. energy: -0.003 local terms energy: -121.959995 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -378.601873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.601873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.601873 (E_RNA) where: Base-Base interactions energy: -260.253 where: short stacking energy: -119.498 Base-Backbone interact. energy: -0.001 local terms energy: -118.348503 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -366.892941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.892941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.892941 (E_RNA) where: Base-Base interactions energy: -241.747 where: short stacking energy: -107.968 Base-Backbone interact. energy: -0.201 local terms energy: -124.944952 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -356.490349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.490349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.490349 (E_RNA) where: Base-Base interactions energy: -249.336 where: short stacking energy: -118.503 Base-Backbone interact. energy: -0.099 local terms energy: -107.055400 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -312.082455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.082455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.082455 (E_RNA) where: Base-Base interactions energy: -212.861 where: short stacking energy: -90.843 Base-Backbone interact. energy: -0.441 local terms energy: -98.780493 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -22.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -268.979808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.979808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.979808 (E_RNA) where: Base-Base interactions energy: -180.913 where: short stacking energy: -69.144 Base-Backbone interact. energy: -0.428 local terms energy: -87.639078 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -21.886 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -125.218321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.218321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.218321 (E_RNA) where: Base-Base interactions energy: -48.013 where: short stacking energy: -48.013 Base-Backbone interact. energy: -0.272 local terms energy: -76.933255 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -5.410 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -120.610048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.610048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.610048 (E_RNA) where: Base-Base interactions energy: -42.841 where: short stacking energy: -42.078 Base-Backbone interact. energy: -0.876 local terms energy: -76.892555 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -109.004082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.004082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.004082 (E_RNA) where: Base-Base interactions energy: -30.018 where: short stacking energy: -25.569 Base-Backbone interact. energy: -1.206 local terms energy: -77.779990 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: 2.110 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: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -390.624510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.624510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.624510 (E_RNA) where: Base-Base interactions energy: -262.632 where: short stacking energy: -118.095 Base-Backbone interact. energy: -0.344 local terms energy: -127.648881 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -37.234 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: 205 Temperature: 0.950000 Total energy: -384.731434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.731434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.731434 (E_RNA) where: Base-Base interactions energy: -262.065 where: short stacking energy: -123.460 Base-Backbone interact. energy: 0.404 local terms energy: -123.071164 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -386.910155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.910155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.910155 (E_RNA) where: Base-Base interactions energy: -265.203 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.171 local terms energy: -121.536373 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -371.392803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.392803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.392803 (E_RNA) where: Base-Base interactions energy: -252.566 where: short stacking energy: -104.920 Base-Backbone interact. energy: -0.006 local terms energy: -118.820966 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -363.887790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.887790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.887790 (E_RNA) where: Base-Base interactions energy: -244.503 where: short stacking energy: -101.345 Base-Backbone interact. energy: -0.307 local terms energy: -119.077762 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -33.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -263.532272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.532272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.532272 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -66.993 Base-Backbone interact. energy: -0.113 local terms energy: -98.408875 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -14.040 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: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -302.394442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.394442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.394442 (E_RNA) where: Base-Base interactions energy: -204.434 where: short stacking energy: -83.402 Base-Backbone interact. energy: -0.781 local terms energy: -97.179164 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -121.624684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.624684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.624684 (E_RNA) where: Base-Base interactions energy: -57.294 where: short stacking energy: -55.605 Base-Backbone interact. energy: -0.249 local terms energy: -64.081862 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -6.760 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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -120.154926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.154926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.154926 (E_RNA) where: Base-Base interactions energy: -47.443 where: short stacking energy: -38.031 Base-Backbone interact. energy: -0.247 local terms energy: -72.464279 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -1.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -106.986640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.986640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.986640 (E_RNA) where: Base-Base interactions energy: -37.365 where: short stacking energy: -24.269 Base-Backbone interact. energy: -0.341 local terms energy: -69.279953 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -386.662333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.662333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.662333 (E_RNA) where: Base-Base interactions energy: -261.786 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.426 local terms energy: -124.450427 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.422 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: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -387.913349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.913349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.913349 (E_RNA) where: Base-Base interactions energy: -260.589 where: short stacking energy: -116.857 Base-Backbone interact. energy: -0.001 local terms energy: -127.322779 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -38.001 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: 9 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -388.507236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.507236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.507236 (E_RNA) where: Base-Base interactions energy: -266.807 where: short stacking energy: -123.286 Base-Backbone interact. energy: -0.015 local terms energy: -121.685291 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -369.310143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.310143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.310143 (E_RNA) where: Base-Base interactions energy: -252.481 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.031 local terms energy: -116.797997 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -363.518991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.518991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.518991 (E_RNA) where: Base-Base interactions energy: -245.195 where: short stacking energy: -110.055 Base-Backbone interact. energy: -1.020 local terms energy: -117.303819 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -21.315 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: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -283.888675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.888675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.888675 (E_RNA) where: Base-Base interactions energy: -180.422 where: short stacking energy: -73.398 Base-Backbone interact. energy: -2.541 local terms energy: -100.926088 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -244.862211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.862211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.862211 (E_RNA) where: Base-Base interactions energy: -145.955 where: short stacking energy: -66.020 Base-Backbone interact. energy: -0.007 local terms energy: -98.900235 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -18.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -150.271625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.271625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.271625 (E_RNA) where: Base-Base interactions energy: -53.660 where: short stacking energy: -46.204 Base-Backbone interact. energy: -0.656 local terms energy: -95.954900 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -118.193207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.193207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.193207 (E_RNA) where: Base-Base interactions energy: -42.823 where: short stacking energy: -35.749 Base-Backbone interact. energy: 1.629 local terms energy: -76.998772 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -103.497784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.497784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.497784 (E_RNA) where: Base-Base interactions energy: -32.952 where: short stacking energy: -30.241 Base-Backbone interact. energy: -0.885 local terms energy: -69.661649 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -387.228664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.228664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.228664 (E_RNA) where: Base-Base interactions energy: -266.411 where: short stacking energy: -120.680 Base-Backbone interact. energy: -0.265 local terms energy: -120.552402 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -385.032614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.032614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.032614 (E_RNA) where: Base-Base interactions energy: -262.271 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.081 local terms energy: -122.681263 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -374.898590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.898590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.898590 (E_RNA) where: Base-Base interactions energy: -257.037 where: short stacking energy: -106.280 Base-Backbone interact. energy: -0.075 local terms energy: -117.786742 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -372.512526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.512526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.512526 (E_RNA) where: Base-Base interactions energy: -248.229 where: short stacking energy: -113.592 Base-Backbone interact. energy: -0.060 local terms energy: -124.224264 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -359.544235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.544235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.544235 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -109.869 Base-Backbone interact. energy: -0.072 local terms energy: -109.192412 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -29.556 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: 207 Temperature: 1.150000 Total energy: -270.304790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.304790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.304790 (E_RNA) where: Base-Base interactions energy: -178.078 where: short stacking energy: -76.228 Base-Backbone interact. energy: -0.760 local terms energy: -91.466254 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -234.451816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.451816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.451816 (E_RNA) where: Base-Base interactions energy: -159.938 where: short stacking energy: -61.028 Base-Backbone interact. energy: -0.704 local terms energy: -73.810097 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -9.216 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: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -126.097978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.097978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.097978 (E_RNA) where: Base-Base interactions energy: -61.451 where: short stacking energy: -40.980 Base-Backbone interact. energy: -0.861 local terms energy: -63.786153 where: bonds (distance) C4'-P energy: -13.339 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -9.157 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -124.030714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030714 (E_RNA) where: Base-Base interactions energy: -50.956 where: short stacking energy: -19.776 Base-Backbone interact. energy: 0.314 local terms energy: -73.388394 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: 3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -108.366292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.366292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.366292 (E_RNA) where: Base-Base interactions energy: -42.247 where: short stacking energy: -26.346 Base-Backbone interact. energy: -0.277 local terms energy: -65.842155 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: 3.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -398.329707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.329707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.329707 (E_RNA) where: Base-Base interactions energy: -266.849 where: short stacking energy: -124.098 Base-Backbone interact. energy: -0.052 local terms energy: -131.429411 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -375.827128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.827128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.827128 (E_RNA) where: Base-Base interactions energy: -248.764 where: short stacking energy: -110.101 Base-Backbone interact. energy: 0.517 local terms energy: -127.579620 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -384.370030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.370030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.370030 (E_RNA) where: Base-Base interactions energy: -268.801 where: short stacking energy: -116.764 Base-Backbone interact. energy: 0.970 local terms energy: -116.539397 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -374.352559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.352559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.352559 (E_RNA) where: Base-Base interactions energy: -254.850 where: short stacking energy: -113.030 Base-Backbone interact. energy: -0.000 local terms energy: -119.501939 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -363.711695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.711695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.711695 (E_RNA) where: Base-Base interactions energy: -238.827 where: short stacking energy: -109.302 Base-Backbone interact. energy: -0.577 local terms energy: -124.307791 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -18.273 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: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -282.703844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.703844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.703844 (E_RNA) where: Base-Base interactions energy: -196.530 where: short stacking energy: -78.080 Base-Backbone interact. energy: -0.869 local terms energy: -85.304420 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -13.762 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -244.888377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.888377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.888377 (E_RNA) where: Base-Base interactions energy: -156.192 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.747 local terms energy: -87.950302 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -16.515 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: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -122.066630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.066630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.066630 (E_RNA) where: Base-Base interactions energy: -42.858 where: short stacking energy: -37.502 Base-Backbone interact. energy: 0.257 local terms energy: -79.466051 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -119.701042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.701042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.701042 (E_RNA) where: Base-Base interactions energy: -55.692 where: short stacking energy: -39.354 Base-Backbone interact. energy: 1.144 local terms energy: -65.152904 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -111.466333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.466333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.466333 (E_RNA) where: Base-Base interactions energy: -41.150 where: short stacking energy: -23.692 Base-Backbone interact. energy: -1.185 local terms energy: -69.131470 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: 4.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -391.979385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.979385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.979385 (E_RNA) where: Base-Base interactions energy: -260.761 where: short stacking energy: -118.630 Base-Backbone interact. energy: -0.767 local terms energy: -130.450883 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -363.637528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.637528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.637528 (E_RNA) where: Base-Base interactions energy: -250.445 where: short stacking energy: -107.800 Base-Backbone interact. energy: -0.157 local terms energy: -113.035582 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -29.472 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: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -374.713137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.713137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.713137 (E_RNA) where: Base-Base interactions energy: -257.285 where: short stacking energy: -119.639 Base-Backbone interact. energy: -1.069 local terms energy: -116.359367 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -365.085068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.085068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.085068 (E_RNA) where: Base-Base interactions energy: -241.961 where: short stacking energy: -104.863 Base-Backbone interact. energy: -0.021 local terms energy: -123.102626 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -18.694 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: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -358.505320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.505320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.505320 (E_RNA) where: Base-Base interactions energy: -248.374 where: short stacking energy: -109.407 Base-Backbone interact. energy: -0.756 local terms energy: -109.375539 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -19.240 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: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -251.492345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.492345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.492345 (E_RNA) where: Base-Base interactions energy: -149.609 where: short stacking energy: -69.863 Base-Backbone interact. energy: -0.152 local terms energy: -101.731459 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -16.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -268.638905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.638905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.638905 (E_RNA) where: Base-Base interactions energy: -172.292 where: short stacking energy: -65.292 Base-Backbone interact. energy: 0.189 local terms energy: -96.535650 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -17.821 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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -124.012707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.012707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.012707 (E_RNA) where: Base-Base interactions energy: -53.683 where: short stacking energy: -45.950 Base-Backbone interact. energy: -0.329 local terms energy: -70.000960 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: 1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -112.570090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.570090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.570090 (E_RNA) where: Base-Base interactions energy: -44.970 where: short stacking energy: -33.447 Base-Backbone interact. energy: 2.212 local terms energy: -69.812248 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -5.506 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: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -105.836879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.836879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.836879 (E_RNA) where: Base-Base interactions energy: -30.754 where: short stacking energy: -25.340 Base-Backbone interact. energy: -0.682 local terms energy: -74.401691 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: 3.266 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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -392.445623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.445623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.445623 (E_RNA) where: Base-Base interactions energy: -262.322 where: short stacking energy: -114.582 Base-Backbone interact. energy: -0.009 local terms energy: -130.114934 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -379.272117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.272117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.272117 (E_RNA) where: Base-Base interactions energy: -259.901 where: short stacking energy: -113.165 Base-Backbone interact. energy: -1.105 local terms energy: -118.266022 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -391.910491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.910491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.910491 (E_RNA) where: Base-Base interactions energy: -266.518 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.059 local terms energy: -125.334306 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -379.598849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.598849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.598849 (E_RNA) where: Base-Base interactions energy: -260.143 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.026 local terms energy: -119.429830 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -356.382270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.382270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.382270 (E_RNA) where: Base-Base interactions energy: -241.011 where: short stacking energy: -106.140 Base-Backbone interact. energy: -1.898 local terms energy: -113.473055 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -264.628393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.628393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.628393 (E_RNA) where: Base-Base interactions energy: -172.284 where: short stacking energy: -74.170 Base-Backbone interact. energy: -0.939 local terms energy: -91.405232 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -15.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -244.199920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.199920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.199920 (E_RNA) where: Base-Base interactions energy: -164.001 where: short stacking energy: -68.595 Base-Backbone interact. energy: 0.971 local terms energy: -81.170473 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -15.785 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: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -115.801452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.801452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.801452 (E_RNA) where: Base-Base interactions energy: -45.834 where: short stacking energy: -40.214 Base-Backbone interact. energy: 0.419 local terms energy: -70.387157 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -11.949 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -130.278088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.278088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.278088 (E_RNA) where: Base-Base interactions energy: -59.151 where: short stacking energy: -44.750 Base-Backbone interact. energy: -0.288 local terms energy: -70.838731 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -5.069 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: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -113.366468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.366468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.366468 (E_RNA) where: Base-Base interactions energy: -42.930 where: short stacking energy: -42.521 Base-Backbone interact. energy: -0.409 local terms energy: -70.027316 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -393.774071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.774071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.774071 (E_RNA) where: Base-Base interactions energy: -261.409 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.604 local terms energy: -131.761477 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -40.014 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -378.289093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.289093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.289093 (E_RNA) where: Base-Base interactions energy: -255.635 where: short stacking energy: -112.852 Base-Backbone interact. energy: -0.363 local terms energy: -122.291649 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -388.796927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.796927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.796927 (E_RNA) where: Base-Base interactions energy: -262.746 where: short stacking energy: -115.823 Base-Backbone interact. energy: -0.156 local terms energy: -125.894632 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -373.913698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.913698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.913698 (E_RNA) where: Base-Base interactions energy: -252.701 where: short stacking energy: -108.507 Base-Backbone interact. energy: -0.000 local terms energy: -121.212116 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -365.927960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.927960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.927960 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -113.096 Base-Backbone interact. energy: -0.002 local terms energy: -113.163814 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -225.201296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.201296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.201296 (E_RNA) where: Base-Base interactions energy: -138.382 where: short stacking energy: -53.560 Base-Backbone interact. energy: -0.388 local terms energy: -86.431541 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -4.944 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: 211 Temperature: 1.200000 Total energy: -248.480945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.480945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.480945 (E_RNA) where: Base-Base interactions energy: -156.861 where: short stacking energy: -73.974 Base-Backbone interact. energy: -0.102 local terms energy: -91.517521 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -136.933514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.933514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.933514 (E_RNA) where: Base-Base interactions energy: -64.182 where: short stacking energy: -23.788 Base-Backbone interact. energy: -0.285 local terms energy: -72.466540 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: 2.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -120.813151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.813151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.813151 (E_RNA) where: Base-Base interactions energy: -48.793 where: short stacking energy: -37.089 Base-Backbone interact. energy: -0.288 local terms energy: -71.731763 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -111.482907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.482907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.482907 (E_RNA) where: Base-Base interactions energy: -34.534 where: short stacking energy: -31.604 Base-Backbone interact. energy: -0.337 local terms energy: -76.611663 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -386.312251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.312251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.312251 (E_RNA) where: Base-Base interactions energy: -255.420 where: short stacking energy: -116.971 Base-Backbone interact. energy: -0.389 local terms energy: -130.502729 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -17.439 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -388.189048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.189048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.189048 (E_RNA) where: Base-Base interactions energy: -262.225 where: short stacking energy: -120.771 Base-Backbone interact. energy: -1.401 local terms energy: -124.562482 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -19.845 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -378.038639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.038639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.038639 (E_RNA) where: Base-Base interactions energy: -261.681 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.002 local terms energy: -116.355284 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -363.266212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.266212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.266212 (E_RNA) where: Base-Base interactions energy: -242.374 where: short stacking energy: -107.092 Base-Backbone interact. energy: -0.083 local terms energy: -120.809266 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -362.184330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.184330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.184330 (E_RNA) where: Base-Base interactions energy: -253.693 where: short stacking energy: -106.102 Base-Backbone interact. energy: -0.067 local terms energy: -108.425139 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -258.283519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.283519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.283519 (E_RNA) where: Base-Base interactions energy: -165.705 where: short stacking energy: -68.804 Base-Backbone interact. energy: -0.078 local terms energy: -92.501282 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -247.741250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.741250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.741250 (E_RNA) where: Base-Base interactions energy: -146.794 where: short stacking energy: -78.229 Base-Backbone interact. energy: -0.873 local terms energy: -100.074844 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -125.976838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.976838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.976838 (E_RNA) where: Base-Base interactions energy: -59.432 where: short stacking energy: -44.411 Base-Backbone interact. energy: 0.168 local terms energy: -66.712841 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: 2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -117.065395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.065395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.065395 (E_RNA) where: Base-Base interactions energy: -43.752 where: short stacking energy: -35.017 Base-Backbone interact. energy: 2.585 local terms energy: -75.899059 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: 1.306 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: 212 Temperature: 1.350000 Total energy: -128.253982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.253982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.253982 (E_RNA) where: Base-Base interactions energy: -43.460 where: short stacking energy: -40.131 Base-Backbone interact. energy: -1.154 local terms energy: -83.640103 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -393.136535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.136535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.136535 (E_RNA) where: Base-Base interactions energy: -262.652 where: short stacking energy: -112.698 Base-Backbone interact. energy: -0.080 local terms energy: -130.405000 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -20.222 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: 213 Temperature: 0.950000 Total energy: -391.523674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.523674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.523674 (E_RNA) where: Base-Base interactions energy: -266.506 where: short stacking energy: -120.130 Base-Backbone interact. energy: -0.004 local terms energy: -125.014289 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -371.074184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.074184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.074184 (E_RNA) where: Base-Base interactions energy: -258.205 where: short stacking energy: -111.099 Base-Backbone interact. energy: -0.095 local terms energy: -112.774301 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -361.338063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.338063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.338063 (E_RNA) where: Base-Base interactions energy: -245.534 where: short stacking energy: -101.842 Base-Backbone interact. energy: -0.318 local terms energy: -115.485643 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -349.153996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.153996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.153996 (E_RNA) where: Base-Base interactions energy: -231.590 where: short stacking energy: -100.260 Base-Backbone interact. energy: -1.183 local terms energy: -116.381322 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -32.615 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: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -259.168843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.168843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.168843 (E_RNA) where: Base-Base interactions energy: -174.278 where: short stacking energy: -61.549 Base-Backbone interact. energy: -0.388 local terms energy: -84.503136 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -9.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -224.223037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.223037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.223037 (E_RNA) where: Base-Base interactions energy: -142.279 where: short stacking energy: -58.341 Base-Backbone interact. energy: -0.092 local terms energy: -81.851897 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -18.127 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -124.963123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.963123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.963123 (E_RNA) where: Base-Base interactions energy: -50.370 where: short stacking energy: -33.711 Base-Backbone interact. energy: 1.535 local terms energy: -76.128446 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -131.131286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.131286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.131286 (E_RNA) where: Base-Base interactions energy: -44.958 where: short stacking energy: -44.928 Base-Backbone interact. energy: -0.223 local terms energy: -85.949665 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -9.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -118.050211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.050211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.050211 (E_RNA) where: Base-Base interactions energy: -43.909 where: short stacking energy: -40.915 Base-Backbone interact. energy: -0.260 local terms energy: -73.881263 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -392.260820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.260820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.260820 (E_RNA) where: Base-Base interactions energy: -263.601 where: short stacking energy: -124.252 Base-Backbone interact. energy: -0.001 local terms energy: -128.658443 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -387.037744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.037744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.037744 (E_RNA) where: Base-Base interactions energy: -272.290 where: short stacking energy: -119.512 Base-Backbone interact. energy: -0.667 local terms energy: -114.080575 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -370.465635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.465635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.465635 (E_RNA) where: Base-Base interactions energy: -238.845 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.612 local terms energy: -131.008627 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.221 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: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -367.598368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.598368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.598368 (E_RNA) where: Base-Base interactions energy: -253.644 where: short stacking energy: -118.306 Base-Backbone interact. energy: -0.265 local terms energy: -113.689475 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -366.446309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.446309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.446309 (E_RNA) where: Base-Base interactions energy: -248.641 where: short stacking energy: -110.533 Base-Backbone interact. energy: -0.400 local terms energy: -117.405144 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -267.810427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.810427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.810427 (E_RNA) where: Base-Base interactions energy: -168.470 where: short stacking energy: -87.299 Base-Backbone interact. energy: -0.014 local terms energy: -99.326549 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -20.811 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: 214 Temperature: 1.200000 Total energy: -215.304789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.304789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.304789 (E_RNA) where: Base-Base interactions energy: -140.551 where: short stacking energy: -64.857 Base-Backbone interact. energy: -0.971 local terms energy: -73.782729 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -11.653 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -125.091639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.091639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.091639 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -35.191 Base-Backbone interact. energy: -0.294 local terms energy: -85.154371 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -132.684519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.684519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.684519 (E_RNA) where: Base-Base interactions energy: -63.125 where: short stacking energy: -38.945 Base-Backbone interact. energy: 0.255 local terms energy: -69.814997 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -0.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -107.890331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.890331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.890331 (E_RNA) where: Base-Base interactions energy: -35.364 where: short stacking energy: -35.364 Base-Backbone interact. energy: -0.278 local terms energy: -72.248171 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -3.993 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: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -403.088606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.088606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.088606 (E_RNA) where: Base-Base interactions energy: -275.873 where: short stacking energy: -127.708 Base-Backbone interact. energy: -0.181 local terms energy: -127.034452 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -40.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -383.974987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.974987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.974987 (E_RNA) where: Base-Base interactions energy: -263.033 where: short stacking energy: -120.689 Base-Backbone interact. energy: -0.066 local terms energy: -120.875337 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -372.781891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.781891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.781891 (E_RNA) where: Base-Base interactions energy: -251.412 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.015 local terms energy: -121.354987 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -31.169 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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -386.877813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.877813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.877813 (E_RNA) where: Base-Base interactions energy: -264.184 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.002 local terms energy: -122.691875 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -372.753142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.753142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.753142 (E_RNA) where: Base-Base interactions energy: -254.247 where: short stacking energy: -114.315 Base-Backbone interact. energy: -0.615 local terms energy: -117.890505 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -20.442 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: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -253.536447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.536447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.536447 (E_RNA) where: Base-Base interactions energy: -168.238 where: short stacking energy: -65.412 Base-Backbone interact. energy: -0.186 local terms energy: -85.112712 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -15.899 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: 215 Temperature: 1.200000 Total energy: -229.331565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.331565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.331565 (E_RNA) where: Base-Base interactions energy: -136.879 where: short stacking energy: -67.160 Base-Backbone interact. energy: -0.280 local terms energy: -92.172513 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -130.274369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.274369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.274369 (E_RNA) where: Base-Base interactions energy: -47.745 where: short stacking energy: -43.449 Base-Backbone interact. energy: -1.376 local terms energy: -81.153076 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -6.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -120.177678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.177678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.177678 (E_RNA) where: Base-Base interactions energy: -50.781 where: short stacking energy: -41.799 Base-Backbone interact. energy: -0.406 local terms energy: -68.990473 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -4.395 tors. eta vs tors. theta energy: -5.562 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: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -122.098661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.098661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.098661 (E_RNA) where: Base-Base interactions energy: -39.128 where: short stacking energy: -30.570 Base-Backbone interact. energy: -0.086 local terms energy: -82.884656 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -390.962210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.962210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.962210 (E_RNA) where: Base-Base interactions energy: -264.957 where: short stacking energy: -118.790 Base-Backbone interact. energy: -0.561 local terms energy: -125.444780 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -380.593625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.593625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.593625 (E_RNA) where: Base-Base interactions energy: -259.351 where: short stacking energy: -108.901 Base-Backbone interact. energy: -0.121 local terms energy: -121.121616 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -377.519148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.519148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.519148 (E_RNA) where: Base-Base interactions energy: -257.505 where: short stacking energy: -115.212 Base-Backbone interact. energy: 0.688 local terms energy: -120.702004 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -18.809 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: 216 Temperature: 1.050000 Total energy: -369.558944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.558944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.558944 (E_RNA) where: Base-Base interactions energy: -252.422 where: short stacking energy: -116.367 Base-Backbone interact. energy: -0.011 local terms energy: -117.126048 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -18.621 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: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -353.910232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.910232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.910232 (E_RNA) where: Base-Base interactions energy: -236.246 where: short stacking energy: -107.343 Base-Backbone interact. energy: -0.301 local terms energy: -117.362941 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -31.639 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: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -246.033433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.033433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.033433 (E_RNA) where: Base-Base interactions energy: -149.258 where: short stacking energy: -63.648 Base-Backbone interact. energy: 0.924 local terms energy: -97.699189 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -16.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -232.214473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.214473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.214473 (E_RNA) where: Base-Base interactions energy: -143.992 where: short stacking energy: -66.125 Base-Backbone interact. energy: 0.103 local terms energy: -88.324898 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -132.556593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.556593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.556593 (E_RNA) where: Base-Base interactions energy: -58.240 where: short stacking energy: -49.272 Base-Backbone interact. energy: -0.263 local terms energy: -74.052916 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -3.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -112.975667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.975667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.975667 (E_RNA) where: Base-Base interactions energy: -42.311 where: short stacking energy: -30.371 Base-Backbone interact. energy: 0.483 local terms energy: -71.147903 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -111.221684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.221684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.221684 (E_RNA) where: Base-Base interactions energy: -41.015 where: short stacking energy: -40.795 Base-Backbone interact. energy: 1.632 local terms energy: -71.838706 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -386.403391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.403391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.403391 (E_RNA) where: Base-Base interactions energy: -258.593 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.997 local terms energy: -126.812992 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -395.949215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.949215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.949215 (E_RNA) where: Base-Base interactions energy: -265.040 where: short stacking energy: -123.456 Base-Backbone interact. energy: -0.816 local terms energy: -130.093801 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.472 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -385.255731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.255731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.255731 (E_RNA) where: Base-Base interactions energy: -257.540 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.567 local terms energy: -127.149342 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -368.157025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.157025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.157025 (E_RNA) where: Base-Base interactions energy: -258.863 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.238 local terms energy: -109.055915 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -353.609562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.609562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.609562 (E_RNA) where: Base-Base interactions energy: -251.010 where: short stacking energy: -96.532 Base-Backbone interact. energy: -0.299 local terms energy: -102.300688 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -30.140 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -260.143259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.143259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.143259 (E_RNA) where: Base-Base interactions energy: -158.354 where: short stacking energy: -84.906 Base-Backbone interact. energy: 0.293 local terms energy: -102.082526 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -256.737826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.737826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.737826 (E_RNA) where: Base-Base interactions energy: -169.762 where: short stacking energy: -80.767 Base-Backbone interact. energy: -0.041 local terms energy: -86.934176 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -15.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -113.368789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.368789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.368789 (E_RNA) where: Base-Base interactions energy: -37.738 where: short stacking energy: -31.663 Base-Backbone interact. energy: -1.491 local terms energy: -74.140456 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -1.065 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: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -103.425988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.425988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.425988 (E_RNA) where: Base-Base interactions energy: -45.445 where: short stacking energy: -29.636 Base-Backbone interact. energy: -0.046 local terms energy: -57.934245 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: 3.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -115.569832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.569832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.569832 (E_RNA) where: Base-Base interactions energy: -46.789 where: short stacking energy: -27.490 Base-Backbone interact. energy: -0.222 local terms energy: -68.558811 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: 2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -396.959573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.959573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.959573 (E_RNA) where: Base-Base interactions energy: -267.040 where: short stacking energy: -125.348 Base-Backbone interact. energy: -0.614 local terms energy: -129.305465 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -391.734612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.734612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.734612 (E_RNA) where: Base-Base interactions energy: -258.474 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.020 local terms energy: -133.239763 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -366.237069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.237069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.237069 (E_RNA) where: Base-Base interactions energy: -247.791 where: short stacking energy: -105.812 Base-Backbone interact. energy: -0.017 local terms energy: -118.428620 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -376.181218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.181218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.181218 (E_RNA) where: Base-Base interactions energy: -252.165 where: short stacking energy: -106.812 Base-Backbone interact. energy: -0.062 local terms energy: -123.953870 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -334.558772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.558772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.558772 (E_RNA) where: Base-Base interactions energy: -234.977 where: short stacking energy: -97.816 Base-Backbone interact. energy: -0.184 local terms energy: -99.397364 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -273.006947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.006947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.006947 (E_RNA) where: Base-Base interactions energy: -186.395 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.675 local terms energy: -85.937240 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -21.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -256.645998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.645998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.645998 (E_RNA) where: Base-Base interactions energy: -164.423 where: short stacking energy: -67.628 Base-Backbone interact. energy: -0.520 local terms energy: -91.703791 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -118.038571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.038571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.038571 (E_RNA) where: Base-Base interactions energy: -42.383 where: short stacking energy: -31.444 Base-Backbone interact. energy: -0.374 local terms energy: -75.280972 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -3.816 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -114.510777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.510777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.510777 (E_RNA) where: Base-Base interactions energy: -40.205 where: short stacking energy: -33.505 Base-Backbone interact. energy: 0.626 local terms energy: -74.931590 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -103.882090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.882090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.882090 (E_RNA) where: Base-Base interactions energy: -34.970 where: short stacking energy: -26.205 Base-Backbone interact. energy: -0.755 local terms energy: -68.157716 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -11.149 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -391.880504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.880504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.880504 (E_RNA) where: Base-Base interactions energy: -264.354 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.004 local terms energy: -127.521886 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -35.819 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -386.029306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.029306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.029306 (E_RNA) where: Base-Base interactions energy: -269.493 where: short stacking energy: -114.537 Base-Backbone interact. energy: -0.010 local terms energy: -116.526213 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -373.395657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.395657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.395657 (E_RNA) where: Base-Base interactions energy: -259.571 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.473 local terms energy: -113.352083 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -19.803 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: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -377.959727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.959727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.959727 (E_RNA) where: Base-Base interactions energy: -261.690 where: short stacking energy: -115.878 Base-Backbone interact. energy: 0.159 local terms energy: -116.428198 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -312.503800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.503800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.503800 (E_RNA) where: Base-Base interactions energy: -211.965 where: short stacking energy: -99.998 Base-Backbone interact. energy: -1.600 local terms energy: -98.938604 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -14.017 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -311.960309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.960309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.960309 (E_RNA) where: Base-Base interactions energy: -208.386 where: short stacking energy: -79.938 Base-Backbone interact. energy: -0.385 local terms energy: -103.189649 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -245.568555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.568555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.568555 (E_RNA) where: Base-Base interactions energy: -151.865 where: short stacking energy: -64.512 Base-Backbone interact. energy: -1.440 local terms energy: -92.263854 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -16.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -124.226662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.226662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.226662 (E_RNA) where: Base-Base interactions energy: -57.962 where: short stacking energy: -43.758 Base-Backbone interact. energy: -0.366 local terms energy: -65.898640 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -118.886830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.886830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.886830 (E_RNA) where: Base-Base interactions energy: -47.908 where: short stacking energy: -37.224 Base-Backbone interact. energy: -0.266 local terms energy: -70.713377 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -101.343995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.343995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.343995 (E_RNA) where: Base-Base interactions energy: -55.855 where: short stacking energy: -42.072 Base-Backbone interact. energy: 0.930 local terms energy: -46.418775 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -5.699 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: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -395.738710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.738710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.738710 (E_RNA) where: Base-Base interactions energy: -267.137 where: short stacking energy: -122.822 Base-Backbone interact. energy: -0.008 local terms energy: -128.593617 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -387.168645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.168645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.168645 (E_RNA) where: Base-Base interactions energy: -261.832 where: short stacking energy: -122.269 Base-Backbone interact. energy: -0.787 local terms energy: -124.549427 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -381.740323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.740323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.740323 (E_RNA) where: Base-Base interactions energy: -261.589 where: short stacking energy: -121.304 Base-Backbone interact. energy: -0.308 local terms energy: -119.842980 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -36.006 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: 220 Temperature: 1.050000 Total energy: -370.063773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.063773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.063773 (E_RNA) where: Base-Base interactions energy: -259.239 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.022 local terms energy: -110.803084 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -320.767030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.767030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.767030 (E_RNA) where: Base-Base interactions energy: -226.844 where: short stacking energy: -87.388 Base-Backbone interact. energy: -0.139 local terms energy: -93.784891 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -13.517 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: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -309.833923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.833923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.833923 (E_RNA) where: Base-Base interactions energy: -206.223 where: short stacking energy: -100.035 Base-Backbone interact. energy: -0.366 local terms energy: -103.245488 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -13.852 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: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -255.201806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.201806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.201806 (E_RNA) where: Base-Base interactions energy: -163.911 where: short stacking energy: -76.141 Base-Backbone interact. energy: 0.202 local terms energy: -91.493522 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -23.724 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -119.016536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.016536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.016536 (E_RNA) where: Base-Base interactions energy: -46.558 where: short stacking energy: -41.944 Base-Backbone interact. energy: -0.232 local terms energy: -72.226159 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -6.242 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: 220 Temperature: 1.300000 Total energy: -116.779499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.779499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.779499 (E_RNA) where: Base-Base interactions energy: -42.812 where: short stacking energy: -40.477 Base-Backbone interact. energy: -0.116 local terms energy: -73.851174 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -0.708 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: 220 Temperature: 1.350000 Total energy: -118.442230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.442230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.442230 (E_RNA) where: Base-Base interactions energy: -41.358 where: short stacking energy: -34.808 Base-Backbone interact. energy: -0.367 local terms energy: -76.717444 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -4.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -402.094545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.094545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.094545 (E_RNA) where: Base-Base interactions energy: -272.434 where: short stacking energy: -124.805 Base-Backbone interact. energy: -0.211 local terms energy: -129.449780 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -377.343039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.343039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.343039 (E_RNA) where: Base-Base interactions energy: -265.948 where: short stacking energy: -111.910 Base-Backbone interact. energy: 0.299 local terms energy: -111.694178 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -384.660512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.660512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.660512 (E_RNA) where: Base-Base interactions energy: -266.319 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.003 local terms energy: -118.337894 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -371.559340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.559340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.559340 (E_RNA) where: Base-Base interactions energy: -255.594 where: short stacking energy: -114.367 Base-Backbone interact. energy: -0.082 local terms energy: -115.882856 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -302.674390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.674390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.674390 (E_RNA) where: Base-Base interactions energy: -210.731 where: short stacking energy: -76.155 Base-Backbone interact. energy: -0.221 local terms energy: -91.722682 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -289.283298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.283298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.283298 (E_RNA) where: Base-Base interactions energy: -193.236 where: short stacking energy: -85.237 Base-Backbone interact. energy: -1.290 local terms energy: -94.757431 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -27.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -301.939457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.939457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.939457 (E_RNA) where: Base-Base interactions energy: -195.737 where: short stacking energy: -86.132 Base-Backbone interact. energy: -1.452 local terms energy: -104.750452 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -19.502 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -123.937998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.937998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.937998 (E_RNA) where: Base-Base interactions energy: -55.752 where: short stacking energy: -44.714 Base-Backbone interact. energy: -0.273 local terms energy: -67.913602 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -116.972430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.972430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.972430 (E_RNA) where: Base-Base interactions energy: -44.996 where: short stacking energy: -43.961 Base-Backbone interact. energy: 1.530 local terms energy: -73.507193 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -11.477 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: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -115.347425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.347425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.347425 (E_RNA) where: Base-Base interactions energy: -54.499 where: short stacking energy: -50.591 Base-Backbone interact. energy: 0.159 local terms energy: -61.006984 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -0.955 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -385.425716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.425716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.425716 (E_RNA) where: Base-Base interactions energy: -268.929 where: short stacking energy: -124.119 Base-Backbone interact. energy: -0.041 local terms energy: -116.454981 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -16.339 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: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -383.244979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.244979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.244979 (E_RNA) where: Base-Base interactions energy: -267.505 where: short stacking energy: -123.331 Base-Backbone interact. energy: -0.008 local terms energy: -115.731962 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -34.067 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: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -378.727677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.727677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.727677 (E_RNA) where: Base-Base interactions energy: -250.610 where: short stacking energy: -105.709 Base-Backbone interact. energy: -0.591 local terms energy: -127.525823 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -363.459462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.459462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.459462 (E_RNA) where: Base-Base interactions energy: -247.764 where: short stacking energy: -106.795 Base-Backbone interact. energy: -0.418 local terms energy: -115.276756 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -273.785591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.785591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.785591 (E_RNA) where: Base-Base interactions energy: -181.019 where: short stacking energy: -88.616 Base-Backbone interact. energy: 2.628 local terms energy: -95.393822 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -320.647438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.647438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.647438 (E_RNA) where: Base-Base interactions energy: -222.086 where: short stacking energy: -93.545 Base-Backbone interact. energy: -0.219 local terms energy: -98.342566 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -298.291973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.291973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.291973 (E_RNA) where: Base-Base interactions energy: -200.492 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.090 local terms energy: -97.710054 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -20.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -120.318694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.318694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.318694 (E_RNA) where: Base-Base interactions energy: -47.492 where: short stacking energy: -47.492 Base-Backbone interact. energy: -0.165 local terms energy: -72.661382 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -8.765 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: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -117.132301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.132301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.132301 (E_RNA) where: Base-Base interactions energy: -37.666 where: short stacking energy: -36.627 Base-Backbone interact. energy: -0.127 local terms energy: -79.339797 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -106.333809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.333809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.333809 (E_RNA) where: Base-Base interactions energy: -48.762 where: short stacking energy: -44.723 Base-Backbone interact. energy: -0.593 local terms energy: -56.978467 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -1.563 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -394.732989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.732989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.732989 (E_RNA) where: Base-Base interactions energy: -267.359 where: short stacking energy: -126.733 Base-Backbone interact. energy: -0.004 local terms energy: -127.370000 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -388.352620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.352620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.352620 (E_RNA) where: Base-Base interactions energy: -267.221 where: short stacking energy: -120.161 Base-Backbone interact. energy: -0.110 local terms energy: -121.021495 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -14.172 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: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -369.525321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.525321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.525321 (E_RNA) where: Base-Base interactions energy: -251.618 where: short stacking energy: -116.798 Base-Backbone interact. energy: -0.101 local terms energy: -117.805932 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -368.423980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.423980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.423980 (E_RNA) where: Base-Base interactions energy: -253.512 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.215 local terms energy: -114.696908 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -35.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -275.593550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.593550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.593550 (E_RNA) where: Base-Base interactions energy: -174.248 where: short stacking energy: -76.250 Base-Backbone interact. energy: -0.285 local terms energy: -101.060518 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -327.025320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.025320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.025320 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -90.842 Base-Backbone interact. energy: -0.107 local terms energy: -100.055631 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -298.706352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.706352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.706352 (E_RNA) where: Base-Base interactions energy: -196.708 where: short stacking energy: -77.666 Base-Backbone interact. energy: -0.860 local terms energy: -101.138371 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -15.648 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: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -123.787824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.787824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.787824 (E_RNA) where: Base-Base interactions energy: -50.032 where: short stacking energy: -48.911 Base-Backbone interact. energy: -0.420 local terms energy: -73.335846 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -3.605 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -113.462676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.462676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.462676 (E_RNA) where: Base-Base interactions energy: -47.987 where: short stacking energy: -30.570 Base-Backbone interact. energy: -0.667 local terms energy: -64.807960 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -6.959 tors. eta vs tors. theta energy: 2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -113.743774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.743774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.743774 (E_RNA) where: Base-Base interactions energy: -35.868 where: short stacking energy: -35.691 Base-Backbone interact. energy: 0.616 local terms energy: -78.491881 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -395.188139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.188139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.188139 (E_RNA) where: Base-Base interactions energy: -267.978 where: short stacking energy: -123.564 Base-Backbone interact. energy: -0.640 local terms energy: -126.570100 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -388.970367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.970367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.970367 (E_RNA) where: Base-Base interactions energy: -268.533 where: short stacking energy: -127.542 Base-Backbone interact. energy: -0.005 local terms energy: -120.432784 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -388.529179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.529179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.529179 (E_RNA) where: Base-Base interactions energy: -258.411 where: short stacking energy: -110.593 Base-Backbone interact. energy: -0.027 local terms energy: -130.090994 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -372.062853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.062853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.062853 (E_RNA) where: Base-Base interactions energy: -253.806 where: short stacking energy: -118.245 Base-Backbone interact. energy: -0.010 local terms energy: -118.246600 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -16.052 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -318.048249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.048249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.048249 (E_RNA) where: Base-Base interactions energy: -213.698 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.161 local terms energy: -104.190189 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -291.999502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.999502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.999502 (E_RNA) where: Base-Base interactions energy: -204.629 where: short stacking energy: -95.064 Base-Backbone interact. energy: -0.107 local terms energy: -87.263707 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -19.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -324.625298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.625298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.625298 (E_RNA) where: Base-Base interactions energy: -228.644 where: short stacking energy: -101.741 Base-Backbone interact. energy: -0.009 local terms energy: -95.971942 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -15.079 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: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -122.279791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.279791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.279791 (E_RNA) where: Base-Base interactions energy: -55.625 where: short stacking energy: -42.881 Base-Backbone interact. energy: -0.170 local terms energy: -66.484191 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -123.455138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.455138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.455138 (E_RNA) where: Base-Base interactions energy: -38.059 where: short stacking energy: -36.048 Base-Backbone interact. energy: 0.141 local terms energy: -85.537156 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.415 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: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -107.362406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.362406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.362406 (E_RNA) where: Base-Base interactions energy: -49.171 where: short stacking energy: -37.313 Base-Backbone interact. energy: 0.136 local terms energy: -58.327655 where: bonds (distance) C4'-P energy: -11.792 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -3.311 tors. eta vs tors. theta energy: -7.028 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: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -401.774690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.774690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.774690 (E_RNA) where: Base-Base interactions energy: -272.853 where: short stacking energy: -124.596 Base-Backbone interact. energy: -0.344 local terms energy: -128.577941 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -39.325 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: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -391.801647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.801647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.801647 (E_RNA) where: Base-Base interactions energy: -273.074 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.000 local terms energy: -118.727485 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -18.512 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -384.237528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.237528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.237528 (E_RNA) where: Base-Base interactions energy: -267.062 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.286 local terms energy: -116.889567 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -355.344498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.344498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.344498 (E_RNA) where: Base-Base interactions energy: -239.833 where: short stacking energy: -93.408 Base-Backbone interact. energy: -1.165 local terms energy: -114.346234 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -31.041 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -307.418940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.418940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.418940 (E_RNA) where: Base-Base interactions energy: -203.947 where: short stacking energy: -85.391 Base-Backbone interact. energy: -0.134 local terms energy: -103.337209 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -356.570288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.570288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.570288 (E_RNA) where: Base-Base interactions energy: -250.706 where: short stacking energy: -107.717 Base-Backbone interact. energy: -0.312 local terms energy: -105.552163 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -277.460144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.460144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.460144 (E_RNA) where: Base-Base interactions energy: -178.583 where: short stacking energy: -71.492 Base-Backbone interact. energy: -0.760 local terms energy: -98.117317 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -16.936 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: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -119.009483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.009483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.009483 (E_RNA) where: Base-Base interactions energy: -44.449 where: short stacking energy: -38.161 Base-Backbone interact. energy: 1.130 local terms energy: -75.690379 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -9.989 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -104.550012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.550012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.550012 (E_RNA) where: Base-Base interactions energy: -33.583 where: short stacking energy: -24.378 Base-Backbone interact. energy: -0.237 local terms energy: -70.730240 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: 3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -110.441904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.441904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.441904 (E_RNA) where: Base-Base interactions energy: -46.269 where: short stacking energy: -39.460 Base-Backbone interact. energy: -0.303 local terms energy: -63.869174 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -3.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -383.270146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.270146 (E_RNA) where: Base-Base interactions energy: -257.630 where: short stacking energy: -119.040 Base-Backbone interact. energy: -0.097 local terms energy: -125.543068 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -389.577092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.577092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.577092 (E_RNA) where: Base-Base interactions energy: -261.072 where: short stacking energy: -116.347 Base-Backbone interact. energy: -0.039 local terms energy: -128.466306 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -379.125092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.125092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.125092 (E_RNA) where: Base-Base interactions energy: -258.849 where: short stacking energy: -117.623 Base-Backbone interact. energy: -0.002 local terms energy: -120.274242 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -357.106858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.106858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.106858 (E_RNA) where: Base-Base interactions energy: -233.943 where: short stacking energy: -105.985 Base-Backbone interact. energy: -0.962 local terms energy: -122.201897 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -354.397768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.397768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.397768 (E_RNA) where: Base-Base interactions energy: -244.203 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.144 local terms energy: -110.050385 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -17.288 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: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -307.782463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.782463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.782463 (E_RNA) where: Base-Base interactions energy: -209.154 where: short stacking energy: -82.437 Base-Backbone interact. energy: -0.258 local terms energy: -98.370565 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -22.507 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: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -296.820257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.820257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.820257 (E_RNA) where: Base-Base interactions energy: -199.739 where: short stacking energy: -86.787 Base-Backbone interact. energy: -0.912 local terms energy: -96.169266 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -114.819606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.819606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.819606 (E_RNA) where: Base-Base interactions energy: -48.463 where: short stacking energy: -37.759 Base-Backbone interact. energy: -0.385 local terms energy: -65.971896 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -1.034 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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -118.041963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.041963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.041963 (E_RNA) where: Base-Base interactions energy: -49.673 where: short stacking energy: -43.120 Base-Backbone interact. energy: -0.190 local terms energy: -68.179496 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -4.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -107.019757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.019757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.019757 (E_RNA) where: Base-Base interactions energy: -44.744 where: short stacking energy: -33.434 Base-Backbone interact. energy: -0.263 local terms energy: -62.012143 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -3.572 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -391.516821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.516821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.516821 (E_RNA) where: Base-Base interactions energy: -266.898 where: short stacking energy: -117.350 Base-Backbone interact. energy: -0.315 local terms energy: -124.304013 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -383.562008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.562008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.562008 (E_RNA) where: Base-Base interactions energy: -251.482 where: short stacking energy: -115.205 Base-Backbone interact. energy: -0.245 local terms energy: -131.834872 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -383.313374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.313374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.313374 (E_RNA) where: Base-Base interactions energy: -263.864 where: short stacking energy: -114.005 Base-Backbone interact. energy: -0.196 local terms energy: -119.253563 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -372.622064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.622064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.622064 (E_RNA) where: Base-Base interactions energy: -252.994 where: short stacking energy: -111.006 Base-Backbone interact. energy: -1.002 local terms energy: -118.625605 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -331.636638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.636638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.636638 (E_RNA) where: Base-Base interactions energy: -224.579 where: short stacking energy: -93.955 Base-Backbone interact. energy: -0.074 local terms energy: -106.984329 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -302.634332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.634332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.634332 (E_RNA) where: Base-Base interactions energy: -196.323 where: short stacking energy: -79.466 Base-Backbone interact. energy: -0.135 local terms energy: -106.176354 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -21.332 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: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -303.164721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.164721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.164721 (E_RNA) where: Base-Base interactions energy: -213.860 where: short stacking energy: -85.020 Base-Backbone interact. energy: -1.153 local terms energy: -88.151416 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -1.279 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -137.512732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.512732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.512732 (E_RNA) where: Base-Base interactions energy: -54.298 where: short stacking energy: -49.076 Base-Backbone interact. energy: -0.880 local terms energy: -82.334520 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -119.868334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.868334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.868334 (E_RNA) where: Base-Base interactions energy: -46.782 where: short stacking energy: -38.300 Base-Backbone interact. energy: -0.446 local terms energy: -72.640491 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -6.982 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: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -110.537013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.537013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.537013 (E_RNA) where: Base-Base interactions energy: -42.060 where: short stacking energy: -34.761 Base-Backbone interact. energy: 0.745 local terms energy: -69.221671 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -401.152950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.152950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.152950 (E_RNA) where: Base-Base interactions energy: -269.901 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.239 local terms energy: -131.012942 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -382.543581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.543581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.543581 (E_RNA) where: Base-Base interactions energy: -252.480 where: short stacking energy: -112.786 Base-Backbone interact. energy: -0.303 local terms energy: -129.761201 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -387.930248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.930248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.930248 (E_RNA) where: Base-Base interactions energy: -262.456 where: short stacking energy: -120.816 Base-Backbone interact. energy: -0.474 local terms energy: -125.001049 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -369.999525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.999525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.999525 (E_RNA) where: Base-Base interactions energy: -243.884 where: short stacking energy: -108.643 Base-Backbone interact. energy: -0.274 local terms energy: -125.841649 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -19.729 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: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -363.765953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.765953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.765953 (E_RNA) where: Base-Base interactions energy: -242.926 where: short stacking energy: -109.029 Base-Backbone interact. energy: -0.024 local terms energy: -120.816581 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -290.050270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.050270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.050270 (E_RNA) where: Base-Base interactions energy: -188.530 where: short stacking energy: -73.056 Base-Backbone interact. energy: -0.479 local terms energy: -101.041576 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -313.541415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.541415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.541415 (E_RNA) where: Base-Base interactions energy: -213.867 where: short stacking energy: -81.169 Base-Backbone interact. energy: -0.427 local terms energy: -99.247982 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -131.393793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.393793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.393793 (E_RNA) where: Base-Base interactions energy: -52.875 where: short stacking energy: -45.427 Base-Backbone interact. energy: -1.040 local terms energy: -77.478278 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -10.071 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: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -121.080427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.080427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.080427 (E_RNA) where: Base-Base interactions energy: -38.421 where: short stacking energy: -36.462 Base-Backbone interact. energy: -0.379 local terms energy: -82.280815 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -109.196874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.196874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.196874 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -35.804 Base-Backbone interact. energy: -0.464 local terms energy: -65.327909 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -7.596 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: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -402.009487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.009487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.009487 (E_RNA) where: Base-Base interactions energy: -279.009 where: short stacking energy: -127.085 Base-Backbone interact. energy: -0.000 local terms energy: -122.999809 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -388.064573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.064573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.064573 (E_RNA) where: Base-Base interactions energy: -260.947 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.768 local terms energy: -126.349893 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -383.025949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.025949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.025949 (E_RNA) where: Base-Base interactions energy: -262.589 where: short stacking energy: -122.519 Base-Backbone interact. energy: -0.315 local terms energy: -120.121174 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -15.856 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: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -373.785422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.785422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.785422 (E_RNA) where: Base-Base interactions energy: -264.523 where: short stacking energy: -119.120 Base-Backbone interact. energy: 0.094 local terms energy: -109.356305 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -350.936105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.936105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.936105 (E_RNA) where: Base-Base interactions energy: -245.596 where: short stacking energy: -109.625 Base-Backbone interact. energy: -0.083 local terms energy: -105.257628 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -316.615566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.615566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.615566 (E_RNA) where: Base-Base interactions energy: -211.331 where: short stacking energy: -91.302 Base-Backbone interact. energy: -0.075 local terms energy: -105.209497 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -13.460 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: 229 Temperature: 1.200000 Total energy: -280.157096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.157096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.157096 (E_RNA) where: Base-Base interactions energy: -193.805 where: short stacking energy: -77.990 Base-Backbone interact. energy: -0.055 local terms energy: -86.297174 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -120.678659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.678659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.678659 (E_RNA) where: Base-Base interactions energy: -56.718 where: short stacking energy: -43.795 Base-Backbone interact. energy: -0.363 local terms energy: -63.598249 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -128.189863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.189863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.189863 (E_RNA) where: Base-Base interactions energy: -46.963 where: short stacking energy: -45.674 Base-Backbone interact. energy: -1.114 local terms energy: -80.112796 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -113.568795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.568795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.568795 (E_RNA) where: Base-Base interactions energy: -51.715 where: short stacking energy: -49.509 Base-Backbone interact. energy: -0.326 local terms energy: -61.527672 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -11.104 flat angles P-C4'-P energy: -6.309 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: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -404.110049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.110049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.110049 (E_RNA) where: Base-Base interactions energy: -276.606 where: short stacking energy: -130.573 Base-Backbone interact. energy: -0.021 local terms energy: -127.482973 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -379.876894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.876894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.876894 (E_RNA) where: Base-Base interactions energy: -264.221 where: short stacking energy: -115.465 Base-Backbone interact. energy: -0.011 local terms energy: -115.645192 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -373.084311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.084311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.084311 (E_RNA) where: Base-Base interactions energy: -252.297 where: short stacking energy: -113.723 Base-Backbone interact. energy: -1.033 local terms energy: -119.754815 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -373.904196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.904196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.904196 (E_RNA) where: Base-Base interactions energy: -249.622 where: short stacking energy: -118.466 Base-Backbone interact. energy: -0.003 local terms energy: -124.279168 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -334.268757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.268757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.268757 (E_RNA) where: Base-Base interactions energy: -221.465 where: short stacking energy: -94.179 Base-Backbone interact. energy: -0.620 local terms energy: -112.183674 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -26.469 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -352.717565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.717565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.717565 (E_RNA) where: Base-Base interactions energy: -235.741 where: short stacking energy: -100.712 Base-Backbone interact. energy: -0.845 local terms energy: -116.132146 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -17.527 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -287.019510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.019510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.019510 (E_RNA) where: Base-Base interactions energy: -192.954 where: short stacking energy: -77.943 Base-Backbone interact. energy: -0.624 local terms energy: -93.441178 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -22.947 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: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -134.146111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.146111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.146111 (E_RNA) where: Base-Base interactions energy: -57.493 where: short stacking energy: -48.851 Base-Backbone interact. energy: -0.133 local terms energy: -76.519221 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -2.072 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -117.252856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.252856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.252856 (E_RNA) where: Base-Base interactions energy: -41.180 where: short stacking energy: -38.822 Base-Backbone interact. energy: -0.223 local terms energy: -75.850126 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -103.774853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.774853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.774853 (E_RNA) where: Base-Base interactions energy: -40.828 where: short stacking energy: -38.240 Base-Backbone interact. energy: -0.667 local terms energy: -62.280424 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: 2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -398.071513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.071513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.071513 (E_RNA) where: Base-Base interactions energy: -270.357 where: short stacking energy: -119.694 Base-Backbone interact. energy: -0.770 local terms energy: -126.944690 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -389.598257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.598257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.598257 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -117.308 Base-Backbone interact. energy: 0.692 local terms energy: -125.595938 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -372.142665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.142665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.142665 (E_RNA) where: Base-Base interactions energy: -250.077 where: short stacking energy: -108.457 Base-Backbone interact. energy: -0.004 local terms energy: -122.061642 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -31.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -371.666452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.666452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.666452 (E_RNA) where: Base-Base interactions energy: -251.163 where: short stacking energy: -119.242 Base-Backbone interact. energy: -0.001 local terms energy: -120.502024 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.538 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: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -317.555370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.555370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.555370 (E_RNA) where: Base-Base interactions energy: -221.583 where: short stacking energy: -95.902 Base-Backbone interact. energy: 1.184 local terms energy: -97.156264 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -15.497 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: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -351.468804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.468804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.468804 (E_RNA) where: Base-Base interactions energy: -247.114 where: short stacking energy: -96.921 Base-Backbone interact. energy: -0.154 local terms energy: -104.200441 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -32.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -295.083315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.083315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.083315 (E_RNA) where: Base-Base interactions energy: -193.108 where: short stacking energy: -85.189 Base-Backbone interact. energy: -0.435 local terms energy: -101.539818 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -131.993776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.993776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.993776 (E_RNA) where: Base-Base interactions energy: -51.796 where: short stacking energy: -40.784 Base-Backbone interact. energy: 0.036 local terms energy: -80.233837 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -4.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -124.089667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.089667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.089667 (E_RNA) where: Base-Base interactions energy: -52.559 where: short stacking energy: -52.559 Base-Backbone interact. energy: -0.034 local terms energy: -71.496551 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -13.202 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: 231 Temperature: 1.350000 Total energy: -108.035330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.035330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.035330 (E_RNA) where: Base-Base interactions energy: -41.038 where: short stacking energy: -29.876 Base-Backbone interact. energy: 0.111 local terms energy: -67.107847 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -398.442725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.442725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.442725 (E_RNA) where: Base-Base interactions energy: -269.798 where: short stacking energy: -125.393 Base-Backbone interact. energy: 1.308 local terms energy: -129.953087 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -38.619 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -381.560889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.560889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.560889 (E_RNA) where: Base-Base interactions energy: -256.009 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.090 local terms energy: -125.461214 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -14.008 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: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -357.133484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.133484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.133484 (E_RNA) where: Base-Base interactions energy: -248.187 where: short stacking energy: -99.766 Base-Backbone interact. energy: -0.036 local terms energy: -108.910821 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -29.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -370.996233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.996233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.996233 (E_RNA) where: Base-Base interactions energy: -250.014 where: short stacking energy: -115.919 Base-Backbone interact. energy: -0.064 local terms energy: -120.918480 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -361.932864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.932864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.932864 (E_RNA) where: Base-Base interactions energy: -242.954 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.114 local terms energy: -118.864753 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -320.284021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.284021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.284021 (E_RNA) where: Base-Base interactions energy: -226.257 where: short stacking energy: -91.953 Base-Backbone interact. energy: -1.237 local terms energy: -92.789849 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -309.519218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.519218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.519218 (E_RNA) where: Base-Base interactions energy: -210.898 where: short stacking energy: -99.674 Base-Backbone interact. energy: -0.049 local terms energy: -98.571958 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -29.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -150.927360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.927360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.927360 (E_RNA) where: Base-Base interactions energy: -74.564 where: short stacking energy: -43.769 Base-Backbone interact. energy: -0.415 local terms energy: -75.947543 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -125.990019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.990019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.990019 (E_RNA) where: Base-Base interactions energy: -47.286 where: short stacking energy: -39.724 Base-Backbone interact. energy: -0.227 local terms energy: -78.476853 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -111.749433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.749433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.749433 (E_RNA) where: Base-Base interactions energy: -43.687 where: short stacking energy: -41.997 Base-Backbone interact. energy: -0.143 local terms energy: -67.918796 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -390.949010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.949010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.949010 (E_RNA) where: Base-Base interactions energy: -262.965 where: short stacking energy: -122.529 Base-Backbone interact. energy: 1.759 local terms energy: -129.742577 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -372.841441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.841441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.841441 (E_RNA) where: Base-Base interactions energy: -255.662 where: short stacking energy: -113.123 Base-Backbone interact. energy: -0.141 local terms energy: -117.038996 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -388.608007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.608007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.608007 (E_RNA) where: Base-Base interactions energy: -265.298 where: short stacking energy: -128.146 Base-Backbone interact. energy: -0.001 local terms energy: -123.308678 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -16.442 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: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -370.515947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.515947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.515947 (E_RNA) where: Base-Base interactions energy: -251.056 where: short stacking energy: -111.167 Base-Backbone interact. energy: 0.396 local terms energy: -119.855892 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -29.242 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: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -369.939298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.939298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.939298 (E_RNA) where: Base-Base interactions energy: -248.924 where: short stacking energy: -112.415 Base-Backbone interact. energy: -0.006 local terms energy: -121.008324 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -304.069862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.069862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.069862 (E_RNA) where: Base-Base interactions energy: -197.242 where: short stacking energy: -82.709 Base-Backbone interact. energy: 0.000 local terms energy: -106.828178 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -26.313 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: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -316.883172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.883172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.883172 (E_RNA) where: Base-Base interactions energy: -212.183 where: short stacking energy: -95.569 Base-Backbone interact. energy: -0.234 local terms energy: -104.466138 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -32.100 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: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -130.589000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.589000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.589000 (E_RNA) where: Base-Base interactions energy: -54.690 where: short stacking energy: -34.208 Base-Backbone interact. energy: 1.459 local terms energy: -77.358029 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -11.034 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: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -123.731863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.731863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.731863 (E_RNA) where: Base-Base interactions energy: -65.945 where: short stacking energy: -40.091 Base-Backbone interact. energy: -0.407 local terms energy: -57.379643 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: 0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -110.751021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.751021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.751021 (E_RNA) where: Base-Base interactions energy: -28.775 where: short stacking energy: -28.419 Base-Backbone interact. energy: 1.689 local terms energy: -83.664847 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: 0.600 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: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -390.416253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.416253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.416253 (E_RNA) where: Base-Base interactions energy: -258.456 where: short stacking energy: -125.015 Base-Backbone interact. energy: -0.042 local terms energy: -131.918713 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -18.435 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -386.165997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.165997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.165997 (E_RNA) where: Base-Base interactions energy: -255.914 where: short stacking energy: -114.379 Base-Backbone interact. energy: 0.982 local terms energy: -131.233970 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -38.347 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: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -378.837681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.837681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.837681 (E_RNA) where: Base-Base interactions energy: -258.916 where: short stacking energy: -114.646 Base-Backbone interact. energy: -0.068 local terms energy: -119.853799 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -363.870527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.870527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.870527 (E_RNA) where: Base-Base interactions energy: -244.387 where: short stacking energy: -104.993 Base-Backbone interact. energy: -0.002 local terms energy: -119.481681 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -339.376710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.376710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.376710 (E_RNA) where: Base-Base interactions energy: -218.195 where: short stacking energy: -96.794 Base-Backbone interact. energy: -1.144 local terms energy: -120.038493 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -299.567662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.567662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.567662 (E_RNA) where: Base-Base interactions energy: -198.767 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.688 local terms energy: -100.113163 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -295.800321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.800321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.800321 (E_RNA) where: Base-Base interactions energy: -199.359 where: short stacking energy: -72.267 Base-Backbone interact. energy: -0.086 local terms energy: -96.355723 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -18.433 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: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -120.108340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.108340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.108340 (E_RNA) where: Base-Base interactions energy: -49.876 where: short stacking energy: -47.122 Base-Backbone interact. energy: -0.729 local terms energy: -69.503560 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -120.985434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.985434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.985434 (E_RNA) where: Base-Base interactions energy: -41.800 where: short stacking energy: -38.929 Base-Backbone interact. energy: 2.552 local terms energy: -81.737794 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -9.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -111.092491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.092491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.092491 (E_RNA) where: Base-Base interactions energy: -38.968 where: short stacking energy: -37.708 Base-Backbone interact. energy: -0.706 local terms energy: -71.418456 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -14.746 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: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -398.015648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.015648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.015648 (E_RNA) where: Base-Base interactions energy: -265.266 where: short stacking energy: -128.216 Base-Backbone interact. energy: -0.587 local terms energy: -132.163322 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -391.099208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.099208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.099208 (E_RNA) where: Base-Base interactions energy: -276.467 where: short stacking energy: -124.439 Base-Backbone interact. energy: -0.002 local terms energy: -114.630472 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -36.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -378.071671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.071671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.071671 (E_RNA) where: Base-Base interactions energy: -266.469 where: short stacking energy: -119.620 Base-Backbone interact. energy: 0.187 local terms energy: -111.790050 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -363.354509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.354509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.354509 (E_RNA) where: Base-Base interactions energy: -245.385 where: short stacking energy: -110.761 Base-Backbone interact. energy: -0.006 local terms energy: -117.963774 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -369.142186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.142186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.142186 (E_RNA) where: Base-Base interactions energy: -243.893 where: short stacking energy: -109.848 Base-Backbone interact. energy: -0.378 local terms energy: -124.870978 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -291.944092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.944092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.944092 (E_RNA) where: Base-Base interactions energy: -191.170 where: short stacking energy: -85.553 Base-Backbone interact. energy: -1.385 local terms energy: -99.389238 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -257.507022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.507022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.507022 (E_RNA) where: Base-Base interactions energy: -165.081 where: short stacking energy: -68.680 Base-Backbone interact. energy: -0.371 local terms energy: -92.054623 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -149.446347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.446347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.446347 (E_RNA) where: Base-Base interactions energy: -75.979 where: short stacking energy: -45.568 Base-Backbone interact. energy: -0.129 local terms energy: -73.338139 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -131.008686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.008686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.008686 (E_RNA) where: Base-Base interactions energy: -61.937 where: short stacking energy: -31.814 Base-Backbone interact. energy: -0.040 local terms energy: -69.031987 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: 2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -117.589849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.589849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.589849 (E_RNA) where: Base-Base interactions energy: -46.463 where: short stacking energy: -44.717 Base-Backbone interact. energy: -0.074 local terms energy: -71.052809 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -1.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -388.953304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.953304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.953304 (E_RNA) where: Base-Base interactions energy: -272.064 where: short stacking energy: -122.490 Base-Backbone interact. energy: -0.065 local terms energy: -116.824401 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -386.643680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.643680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.643680 (E_RNA) where: Base-Base interactions energy: -260.104 where: short stacking energy: -122.342 Base-Backbone interact. energy: -0.022 local terms energy: -126.518119 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -372.149037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.149037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.149037 (E_RNA) where: Base-Base interactions energy: -250.910 where: short stacking energy: -108.018 Base-Backbone interact. energy: -0.435 local terms energy: -120.804765 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -375.281839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.281839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.281839 (E_RNA) where: Base-Base interactions energy: -265.122 where: short stacking energy: -114.862 Base-Backbone interact. energy: -0.152 local terms energy: -110.007618 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -17.727 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: 5, replica: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -360.843025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.843025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.843025 (E_RNA) where: Base-Base interactions energy: -246.553 where: short stacking energy: -103.964 Base-Backbone interact. energy: -0.073 local terms energy: -114.216740 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -310.567725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.567725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.567725 (E_RNA) where: Base-Base interactions energy: -209.944 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.200 local terms energy: -100.423464 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -263.975752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.975752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.975752 (E_RNA) where: Base-Base interactions energy: -169.150 where: short stacking energy: -82.127 Base-Backbone interact. energy: 0.866 local terms energy: -95.692016 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -15.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -130.729673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.729673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.729673 (E_RNA) where: Base-Base interactions energy: -56.908 where: short stacking energy: -38.354 Base-Backbone interact. energy: -0.825 local terms energy: -72.997162 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -4.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -113.254438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.254438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.254438 (E_RNA) where: Base-Base interactions energy: -42.320 where: short stacking energy: -39.102 Base-Backbone interact. energy: -0.625 local terms energy: -70.309370 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -6.582 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: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -109.921864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.921864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.921864 (E_RNA) where: Base-Base interactions energy: -36.439 where: short stacking energy: -35.358 Base-Backbone interact. energy: 0.650 local terms energy: -74.133280 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -390.947555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.947555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.947555 (E_RNA) where: Base-Base interactions energy: -265.492 where: short stacking energy: -115.949 Base-Backbone interact. energy: -0.036 local terms energy: -125.419197 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -17.640 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: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -384.364297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.364297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.364297 (E_RNA) where: Base-Base interactions energy: -256.952 where: short stacking energy: -116.304 Base-Backbone interact. energy: -0.507 local terms energy: -126.905699 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -36.770 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -389.909168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.909168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.909168 (E_RNA) where: Base-Base interactions energy: -267.856 where: short stacking energy: -126.670 Base-Backbone interact. energy: 0.894 local terms energy: -122.947001 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -25.517 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -370.733604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.733604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.733604 (E_RNA) where: Base-Base interactions energy: -251.374 where: short stacking energy: -113.414 Base-Backbone interact. energy: -0.037 local terms energy: -119.322185 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -24.704 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -33.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -362.062412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.062412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.062412 (E_RNA) where: Base-Base interactions energy: -238.974 where: short stacking energy: -98.687 Base-Backbone interact. energy: -0.230 local terms energy: -122.858598 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -319.179589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.179589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.179589 (E_RNA) where: Base-Base interactions energy: -220.631 where: short stacking energy: -93.023 Base-Backbone interact. energy: -0.452 local terms energy: -98.096838 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -282.981019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.981019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.981019 (E_RNA) where: Base-Base interactions energy: -184.448 where: short stacking energy: -83.902 Base-Backbone interact. energy: -0.620 local terms energy: -97.913162 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -150.793694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.793694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.793694 (E_RNA) where: Base-Base interactions energy: -77.560 where: short stacking energy: -45.367 Base-Backbone interact. energy: -0.106 local terms energy: -73.127664 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -114.429586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.429586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.429586 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -38.638 Base-Backbone interact. energy: -0.478 local terms energy: -66.932227 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -8.426 tors. eta vs tors. theta energy: -0.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -120.145891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.145891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.145891 (E_RNA) where: Base-Base interactions energy: -41.683 where: short stacking energy: -38.526 Base-Backbone interact. energy: -0.332 local terms energy: -78.131141 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -397.006763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.006763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.006763 (E_RNA) where: Base-Base interactions energy: -268.418 where: short stacking energy: -119.549 Base-Backbone interact. energy: -0.028 local terms energy: -128.560760 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -36.010 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: 238 Temperature: 0.950000 Total energy: -386.016995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.016995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.016995 (E_RNA) where: Base-Base interactions energy: -267.932 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.003 local terms energy: -118.082475 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -356.360610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.360610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.360610 (E_RNA) where: Base-Base interactions energy: -237.063 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.793 local terms energy: -118.504498 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -375.204345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.204345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.204345 (E_RNA) where: Base-Base interactions energy: -254.221 where: short stacking energy: -109.400 Base-Backbone interact. energy: -0.945 local terms energy: -120.037966 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -363.975759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.975759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.975759 (E_RNA) where: Base-Base interactions energy: -247.785 where: short stacking energy: -106.499 Base-Backbone interact. energy: -0.293 local terms energy: -115.897967 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -16.327 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: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -323.662896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.662896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.662896 (E_RNA) where: Base-Base interactions energy: -206.790 where: short stacking energy: -76.450 Base-Backbone interact. energy: -2.256 local terms energy: -114.616640 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -31.505 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: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -252.817167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.817167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.817167 (E_RNA) where: Base-Base interactions energy: -156.570 where: short stacking energy: -72.098 Base-Backbone interact. energy: -0.002 local terms energy: -96.245495 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -119.774968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.774968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.774968 (E_RNA) where: Base-Base interactions energy: -42.409 where: short stacking energy: -37.980 Base-Backbone interact. energy: 1.581 local terms energy: -78.947163 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -108.746397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.746397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.746397 (E_RNA) where: Base-Base interactions energy: -36.338 where: short stacking energy: -26.350 Base-Backbone interact. energy: -0.216 local terms energy: -72.192483 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: 1.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -107.325895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.325895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.325895 (E_RNA) where: Base-Base interactions energy: -46.795 where: short stacking energy: -22.633 Base-Backbone interact. energy: -0.286 local terms energy: -60.245086 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -9.407 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: 1, replica: 3 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -386.631136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.631136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.631136 (E_RNA) where: Base-Base interactions energy: -255.842 where: short stacking energy: -108.525 Base-Backbone interact. energy: -0.007 local terms energy: -130.782107 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -391.424234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.424234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.424234 (E_RNA) where: Base-Base interactions energy: -264.963 where: short stacking energy: -120.111 Base-Backbone interact. energy: -0.412 local terms energy: -126.049044 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -373.112834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.112834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.112834 (E_RNA) where: Base-Base interactions energy: -257.665 where: short stacking energy: -116.725 Base-Backbone interact. energy: -0.027 local terms energy: -115.420982 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -28.506 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -377.852016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.852016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.852016 (E_RNA) where: Base-Base interactions energy: -255.461 where: short stacking energy: -114.566 Base-Backbone interact. energy: -0.004 local terms energy: -122.387513 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -35.003 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: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -357.840933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.840933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.840933 (E_RNA) where: Base-Base interactions energy: -239.657 where: short stacking energy: -102.191 Base-Backbone interact. energy: -1.129 local terms energy: -117.054902 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -257.332218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.332218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.332218 (E_RNA) where: Base-Base interactions energy: -156.999 where: short stacking energy: -68.656 Base-Backbone interact. energy: 2.923 local terms energy: -103.256380 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -271.280330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.280330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.280330 (E_RNA) where: Base-Base interactions energy: -182.271 where: short stacking energy: -79.935 Base-Backbone interact. energy: -0.309 local terms energy: -88.699738 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -21.442 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: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -131.852462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.852462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.852462 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -43.247 Base-Backbone interact. energy: -0.283 local terms energy: -87.368594 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -108.917047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.917047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.917047 (E_RNA) where: Base-Base interactions energy: -33.769 where: short stacking energy: -33.769 Base-Backbone interact. energy: -0.161 local terms energy: -74.987699 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -9.425 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: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -111.002727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.002727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.002727 (E_RNA) where: Base-Base interactions energy: -40.880 where: short stacking energy: -40.880 Base-Backbone interact. energy: -0.158 local terms energy: -69.964777 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -3.532 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -395.196214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.196214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.196214 (E_RNA) where: Base-Base interactions energy: -265.061 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.498 local terms energy: -129.637266 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -18.770 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: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -386.821383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.821383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.821383 (E_RNA) where: Base-Base interactions energy: -264.183 where: short stacking energy: -116.000 Base-Backbone interact. energy: -0.015 local terms energy: -122.623582 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -372.968115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.968115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.968115 (E_RNA) where: Base-Base interactions energy: -256.597 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.073 local terms energy: -116.298767 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -37.852 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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -374.388712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.388712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.388712 (E_RNA) where: Base-Base interactions energy: -261.106 where: short stacking energy: -122.351 Base-Backbone interact. energy: -0.289 local terms energy: -112.993063 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -365.767687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.767687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.767687 (E_RNA) where: Base-Base interactions energy: -254.541 where: short stacking energy: -106.355 Base-Backbone interact. energy: -0.605 local terms energy: -110.622146 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -31.114 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: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -294.589588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.589588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.589588 (E_RNA) where: Base-Base interactions energy: -188.651 where: short stacking energy: -97.100 Base-Backbone interact. energy: -0.723 local terms energy: -105.214907 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -266.821937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.821937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.821937 (E_RNA) where: Base-Base interactions energy: -170.041 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.055 local terms energy: -96.725440 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -144.414583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.414583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.414583 (E_RNA) where: Base-Base interactions energy: -60.329 where: short stacking energy: -43.378 Base-Backbone interact. energy: -0.106 local terms energy: -83.980336 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -13.668 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -112.138625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.138625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.138625 (E_RNA) where: Base-Base interactions energy: -32.037 where: short stacking energy: -26.953 Base-Backbone interact. energy: -0.461 local terms energy: -79.640504 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -8.588 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -111.168031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.168031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.168031 (E_RNA) where: Base-Base interactions energy: -35.498 where: short stacking energy: -32.514 Base-Backbone interact. energy: -0.108 local terms energy: -75.561757 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -5.973 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: 241 Temperature: 0.900000 Total energy: -399.061952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.061952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.061952 (E_RNA) where: Base-Base interactions energy: -268.436 where: short stacking energy: -124.283 Base-Backbone interact. energy: -0.237 local terms energy: -130.389351 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.853 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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -385.194555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.194555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.194555 (E_RNA) where: Base-Base interactions energy: -256.941 where: short stacking energy: -118.145 Base-Backbone interact. energy: -0.020 local terms energy: -128.233820 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -21.829 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -383.399745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.399745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.399745 (E_RNA) where: Base-Base interactions energy: -268.429 where: short stacking energy: -116.659 Base-Backbone interact. energy: -0.579 local terms energy: -114.391368 where: bonds (distance) C4'-P energy: -14.287 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -373.284582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.284582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.284582 (E_RNA) where: Base-Base interactions energy: -245.365 where: short stacking energy: -113.240 Base-Backbone interact. energy: -0.026 local terms energy: -127.893792 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -36.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -354.402169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.402169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.402169 (E_RNA) where: Base-Base interactions energy: -242.265 where: short stacking energy: -106.537 Base-Backbone interact. energy: -0.012 local terms energy: -112.125006 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -31.773 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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -288.972992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.972992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.972992 (E_RNA) where: Base-Base interactions energy: -195.813 where: short stacking energy: -86.147 Base-Backbone interact. energy: -0.522 local terms energy: -92.638431 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -24.581 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: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -287.909978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.909978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.909978 (E_RNA) where: Base-Base interactions energy: -186.562 where: short stacking energy: -79.505 Base-Backbone interact. energy: -0.020 local terms energy: -101.328239 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -131.859595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.859595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.859595 (E_RNA) where: Base-Base interactions energy: -61.916 where: short stacking energy: -39.957 Base-Backbone interact. energy: -0.661 local terms energy: -69.282735 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -110.953844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.953844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.953844 (E_RNA) where: Base-Base interactions energy: -52.431 where: short stacking energy: -46.546 Base-Backbone interact. energy: -0.306 local terms energy: -58.216490 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -5.691 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -113.761891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.761891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.761891 (E_RNA) where: Base-Base interactions energy: -50.412 where: short stacking energy: -31.901 Base-Backbone interact. energy: -0.450 local terms energy: -62.899982 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: 2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -389.830344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.830344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.830344 (E_RNA) where: Base-Base interactions energy: -262.650 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.042 local terms energy: -127.138022 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -33.583 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: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -397.224347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.224347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.224347 (E_RNA) where: Base-Base interactions energy: -266.314 where: short stacking energy: -123.855 Base-Backbone interact. energy: -1.077 local terms energy: -129.833541 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -37.889 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -372.983539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.983539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.983539 (E_RNA) where: Base-Base interactions energy: -256.386 where: short stacking energy: -107.832 Base-Backbone interact. energy: -0.125 local terms energy: -116.472697 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -375.804829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.804829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.804829 (E_RNA) where: Base-Base interactions energy: -248.412 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.097 local terms energy: -127.295990 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -367.281573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.281573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.281573 (E_RNA) where: Base-Base interactions energy: -242.445 where: short stacking energy: -104.872 Base-Backbone interact. energy: -0.786 local terms energy: -124.051219 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -16.040 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: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -293.931163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.931163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.931163 (E_RNA) where: Base-Base interactions energy: -187.169 where: short stacking energy: -85.344 Base-Backbone interact. energy: -0.322 local terms energy: -106.439900 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -280.323427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.323427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.323427 (E_RNA) where: Base-Base interactions energy: -176.170 where: short stacking energy: -73.535 Base-Backbone interact. energy: -0.188 local terms energy: -103.965520 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -118.549636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.549636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.549636 (E_RNA) where: Base-Base interactions energy: -50.187 where: short stacking energy: -33.424 Base-Backbone interact. energy: -0.761 local terms energy: -67.601697 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: 1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -121.481549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.481549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.481549 (E_RNA) where: Base-Base interactions energy: -44.118 where: short stacking energy: -39.647 Base-Backbone interact. energy: -0.058 local terms energy: -77.305117 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: 0.256 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: 242 Temperature: 1.350000 Total energy: -97.822793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.822793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.822793 (E_RNA) where: Base-Base interactions energy: -35.931 where: short stacking energy: -35.931 Base-Backbone interact. energy: -0.093 local terms energy: -61.798327 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -382.789690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.789690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.789690 (E_RNA) where: Base-Base interactions energy: -261.022 where: short stacking energy: -113.816 Base-Backbone interact. energy: -0.060 local terms energy: -121.708330 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -378.209164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.209164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.209164 (E_RNA) where: Base-Base interactions energy: -264.288 where: short stacking energy: -117.498 Base-Backbone interact. energy: -0.033 local terms energy: -113.888649 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -381.949770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.949770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.949770 (E_RNA) where: Base-Base interactions energy: -261.527 where: short stacking energy: -117.916 Base-Backbone interact. energy: 0.623 local terms energy: -121.045689 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -32.894 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -369.333287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.333287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.333287 (E_RNA) where: Base-Base interactions energy: -248.506 where: short stacking energy: -114.428 Base-Backbone interact. energy: 0.381 local terms energy: -121.208117 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -357.390930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.390930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.390930 (E_RNA) where: Base-Base interactions energy: -230.680 where: short stacking energy: -110.653 Base-Backbone interact. energy: -0.011 local terms energy: -126.700533 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -32.670 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: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -296.999320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.999320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.999320 (E_RNA) where: Base-Base interactions energy: -208.323 where: short stacking energy: -78.993 Base-Backbone interact. energy: -0.157 local terms energy: -88.519143 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -20.798 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: 243 Temperature: 1.200000 Total energy: -286.057207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.057207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.057207 (E_RNA) where: Base-Base interactions energy: -188.682 where: short stacking energy: -84.980 Base-Backbone interact. energy: -0.706 local terms energy: -96.669362 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -28.668 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: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -126.447221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.447221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.447221 (E_RNA) where: Base-Base interactions energy: -45.141 where: short stacking energy: -37.106 Base-Backbone interact. energy: -1.162 local terms energy: -80.144291 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -13.278 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: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -120.582253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.582253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.582253 (E_RNA) where: Base-Base interactions energy: -45.696 where: short stacking energy: -43.554 Base-Backbone interact. energy: 2.119 local terms energy: -77.004884 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -4.442 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: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -100.519298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.519298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.519298 (E_RNA) where: Base-Base interactions energy: -26.556 where: short stacking energy: -24.977 Base-Backbone interact. energy: -0.451 local terms energy: -73.511978 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -386.194361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.194361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.194361 (E_RNA) where: Base-Base interactions energy: -258.127 where: short stacking energy: -114.915 Base-Backbone interact. energy: -0.058 local terms energy: -128.009752 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -380.700818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.700818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.700818 (E_RNA) where: Base-Base interactions energy: -261.868 where: short stacking energy: -111.056 Base-Backbone interact. energy: -0.041 local terms energy: -118.792449 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -34.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -389.171513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.171513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.171513 (E_RNA) where: Base-Base interactions energy: -256.067 where: short stacking energy: -114.214 Base-Backbone interact. energy: -0.161 local terms energy: -132.943154 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -376.952707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.952707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.952707 (E_RNA) where: Base-Base interactions energy: -255.611 where: short stacking energy: -112.850 Base-Backbone interact. energy: -0.007 local terms energy: -121.335239 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -358.371707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.371707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.371707 (E_RNA) where: Base-Base interactions energy: -240.580 where: short stacking energy: -98.382 Base-Backbone interact. energy: -0.244 local terms energy: -117.547805 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -31.169 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: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -329.399148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.399148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.399148 (E_RNA) where: Base-Base interactions energy: -227.905 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.926 local terms energy: -100.568098 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -26.883 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: 244 Temperature: 1.200000 Total energy: -256.902619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.902619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.902619 (E_RNA) where: Base-Base interactions energy: -165.338 where: short stacking energy: -63.362 Base-Backbone interact. energy: -0.297 local terms energy: -91.267704 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -18.136 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: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -141.912348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.912348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.912348 (E_RNA) where: Base-Base interactions energy: -55.076 where: short stacking energy: -39.966 Base-Backbone interact. energy: -0.097 local terms energy: -86.738989 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -9.390 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: 244 Temperature: 1.300000 Total energy: -122.719291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.719291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.719291 (E_RNA) where: Base-Base interactions energy: -34.333 where: short stacking energy: -29.297 Base-Backbone interact. energy: -0.271 local terms energy: -88.115286 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -12.971 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: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -118.028045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.028045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.028045 (E_RNA) where: Base-Base interactions energy: -47.899 where: short stacking energy: -34.940 Base-Backbone interact. energy: -0.227 local terms energy: -69.902726 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -386.251320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.251320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.251320 (E_RNA) where: Base-Base interactions energy: -260.446 where: short stacking energy: -114.919 Base-Backbone interact. energy: -0.634 local terms energy: -125.171542 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -382.366418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.366418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.366418 (E_RNA) where: Base-Base interactions energy: -261.562 where: short stacking energy: -113.780 Base-Backbone interact. energy: -0.239 local terms energy: -120.564682 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -379.768625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.768625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.768625 (E_RNA) where: Base-Base interactions energy: -263.148 where: short stacking energy: -114.435 Base-Backbone interact. energy: 0.778 local terms energy: -117.398875 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -19.955 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: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -373.609368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.609368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.609368 (E_RNA) where: Base-Base interactions energy: -257.192 where: short stacking energy: -110.710 Base-Backbone interact. energy: -1.384 local terms energy: -115.033121 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -356.667100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.667100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.667100 (E_RNA) where: Base-Base interactions energy: -243.606 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.059 local terms energy: -113.002253 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -304.228063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.228063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.228063 (E_RNA) where: Base-Base interactions energy: -204.385 where: short stacking energy: -79.988 Base-Backbone interact. energy: -0.122 local terms energy: -99.720760 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -274.986662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.986662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.986662 (E_RNA) where: Base-Base interactions energy: -179.854 where: short stacking energy: -80.795 Base-Backbone interact. energy: -0.372 local terms energy: -94.759916 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -24.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -128.395990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.395990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.395990 (E_RNA) where: Base-Base interactions energy: -60.442 where: short stacking energy: -43.722 Base-Backbone interact. energy: -0.340 local terms energy: -67.613919 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -146.915668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.915668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.915668 (E_RNA) where: Base-Base interactions energy: -82.135 where: short stacking energy: -47.240 Base-Backbone interact. energy: -0.847 local terms energy: -63.933732 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -102.175232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.175232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.175232 (E_RNA) where: Base-Base interactions energy: -29.463 where: short stacking energy: -26.806 Base-Backbone interact. energy: -0.480 local terms energy: -72.231949 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -395.860603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.860603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.860603 (E_RNA) where: Base-Base interactions energy: -272.556 where: short stacking energy: -124.679 Base-Backbone interact. energy: -0.534 local terms energy: -122.770929 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -367.993111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.993111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.993111 (E_RNA) where: Base-Base interactions energy: -249.996 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.453 local terms energy: -117.544033 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -31.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -389.947309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.947309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.947309 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.868 local terms energy: -123.038024 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.926 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: 4, replica: 9 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -362.098627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.098627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.098627 (E_RNA) where: Base-Base interactions energy: -239.627 where: short stacking energy: -109.692 Base-Backbone interact. energy: -0.223 local terms energy: -122.248025 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -361.856386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.856386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.856386 (E_RNA) where: Base-Base interactions energy: -248.837 where: short stacking energy: -108.872 Base-Backbone interact. energy: -0.009 local terms energy: -113.010662 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -281.300076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.300076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.300076 (E_RNA) where: Base-Base interactions energy: -183.445 where: short stacking energy: -94.155 Base-Backbone interact. energy: -0.671 local terms energy: -97.183862 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -20.507 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: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -299.524592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.524592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.524592 (E_RNA) where: Base-Base interactions energy: -194.609 where: short stacking energy: -90.707 Base-Backbone interact. energy: -0.415 local terms energy: -104.500457 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -120.262988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.262988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.262988 (E_RNA) where: Base-Base interactions energy: -45.417 where: short stacking energy: -29.498 Base-Backbone interact. energy: -0.014 local terms energy: -74.831964 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -103.507615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.507615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.507615 (E_RNA) where: Base-Base interactions energy: -37.294 where: short stacking energy: -29.416 Base-Backbone interact. energy: 0.224 local terms energy: -66.437767 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: 5.484 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: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -106.331115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.331115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.331115 (E_RNA) where: Base-Base interactions energy: -44.954 where: short stacking energy: -31.123 Base-Backbone interact. energy: -0.320 local terms energy: -61.057006 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -1.506 tors. eta vs tors. theta energy: 0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -394.159956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.159956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.159956 (E_RNA) where: Base-Base interactions energy: -269.560 where: short stacking energy: -126.735 Base-Backbone interact. energy: -0.299 local terms energy: -124.300974 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -36.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -377.567053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.567053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.567053 (E_RNA) where: Base-Base interactions energy: -253.757 where: short stacking energy: -113.178 Base-Backbone interact. energy: -0.006 local terms energy: -123.803967 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -380.706994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.706994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.706994 (E_RNA) where: Base-Base interactions energy: -258.958 where: short stacking energy: -110.346 Base-Backbone interact. energy: -0.071 local terms energy: -121.678159 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -367.012511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.012511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.012511 (E_RNA) where: Base-Base interactions energy: -249.886 where: short stacking energy: -110.793 Base-Backbone interact. energy: -0.598 local terms energy: -116.528329 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -343.442686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.442686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.442686 (E_RNA) where: Base-Base interactions energy: -229.178 where: short stacking energy: -103.560 Base-Backbone interact. energy: -0.034 local terms energy: -114.230710 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -314.126809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.126809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.126809 (E_RNA) where: Base-Base interactions energy: -203.429 where: short stacking energy: -96.605 Base-Backbone interact. energy: 2.223 local terms energy: -112.920181 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -300.953370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.953370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.953370 (E_RNA) where: Base-Base interactions energy: -207.887 where: short stacking energy: -92.216 Base-Backbone interact. energy: -1.205 local terms energy: -91.861392 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -132.245699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.245699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.245699 (E_RNA) where: Base-Base interactions energy: -60.953 where: short stacking energy: -35.501 Base-Backbone interact. energy: -0.335 local terms energy: -70.957893 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -152.719261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.719261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.719261 (E_RNA) where: Base-Base interactions energy: -80.690 where: short stacking energy: -39.593 Base-Backbone interact. energy: -0.523 local terms energy: -71.506881 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -104.996678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.996678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.996678 (E_RNA) where: Base-Base interactions energy: -30.997 where: short stacking energy: -29.720 Base-Backbone interact. energy: -0.250 local terms energy: -73.750137 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -1.988 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: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -391.096301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.096301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.096301 (E_RNA) where: Base-Base interactions energy: -267.279 where: short stacking energy: -115.354 Base-Backbone interact. energy: -0.122 local terms energy: -123.695197 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -387.992533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.992533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.992533 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -122.546 Base-Backbone interact. energy: -0.556 local terms energy: -123.485522 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -383.191935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.191935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.191935 (E_RNA) where: Base-Base interactions energy: -258.112 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.038 local terms energy: -125.041701 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -18.926 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: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -369.204435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.204435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.204435 (E_RNA) where: Base-Base interactions energy: -246.956 where: short stacking energy: -110.905 Base-Backbone interact. energy: -0.122 local terms energy: -122.125943 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -358.923290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.923290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.923290 (E_RNA) where: Base-Base interactions energy: -247.769 where: short stacking energy: -108.943 Base-Backbone interact. energy: -0.023 local terms energy: -111.131342 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -303.436126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.436126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.436126 (E_RNA) where: Base-Base interactions energy: -203.813 where: short stacking energy: -86.885 Base-Backbone interact. energy: 0.821 local terms energy: -100.444380 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -27.362 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: 7, replica: 6 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -261.308633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.308633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.308633 (E_RNA) where: Base-Base interactions energy: -164.158 where: short stacking energy: -74.120 Base-Backbone interact. energy: -0.159 local terms energy: -96.991366 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -17.232 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: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -125.275107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.275107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.275107 (E_RNA) where: Base-Base interactions energy: -51.846 where: short stacking energy: -47.068 Base-Backbone interact. energy: 1.918 local terms energy: -75.346926 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -133.995613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.995613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.995613 (E_RNA) where: Base-Base interactions energy: -63.735 where: short stacking energy: -39.941 Base-Backbone interact. energy: 1.745 local terms energy: -72.006232 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -8.337 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: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -105.315475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.315475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.315475 (E_RNA) where: Base-Base interactions energy: -38.317 where: short stacking energy: -34.132 Base-Backbone interact. energy: -0.126 local terms energy: -66.872423 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: 0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -396.602690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.602690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.602690 (E_RNA) where: Base-Base interactions energy: -266.543 where: short stacking energy: -124.634 Base-Backbone interact. energy: -0.630 local terms energy: -129.429510 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -388.725369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.725369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.725369 (E_RNA) where: Base-Base interactions energy: -266.718 where: short stacking energy: -115.029 Base-Backbone interact. energy: -0.003 local terms energy: -122.004819 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -382.978313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.978313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.978313 (E_RNA) where: Base-Base interactions energy: -271.564 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.294 local terms energy: -111.120282 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -33.446 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: 249 Temperature: 1.050000 Total energy: -366.419287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.419287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.419287 (E_RNA) where: Base-Base interactions energy: -253.113 where: short stacking energy: -109.119 Base-Backbone interact. energy: -0.082 local terms energy: -113.224320 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -365.934784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.934784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.934784 (E_RNA) where: Base-Base interactions energy: -247.867 where: short stacking energy: -115.436 Base-Backbone interact. energy: -0.125 local terms energy: -117.942632 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -312.075618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.075618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.075618 (E_RNA) where: Base-Base interactions energy: -198.806 where: short stacking energy: -80.644 Base-Backbone interact. energy: -0.186 local terms energy: -113.083535 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -264.074043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.074043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.074043 (E_RNA) where: Base-Base interactions energy: -161.388 where: short stacking energy: -73.417 Base-Backbone interact. energy: -0.439 local terms energy: -102.246923 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -17.567 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -137.473045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.473045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.473045 (E_RNA) where: Base-Base interactions energy: -54.614 where: short stacking energy: -42.852 Base-Backbone interact. energy: -0.106 local terms energy: -82.752419 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -124.043561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.043561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.043561 (E_RNA) where: Base-Base interactions energy: -52.045 where: short stacking energy: -42.952 Base-Backbone interact. energy: 1.833 local terms energy: -73.831932 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -5.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -113.012571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.012571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.012571 (E_RNA) where: Base-Base interactions energy: -35.354 where: short stacking energy: -26.308 Base-Backbone interact. energy: -0.200 local terms energy: -77.459283 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -0.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -393.250295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.250295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.250295 (E_RNA) where: Base-Base interactions energy: -268.038 where: short stacking energy: -125.060 Base-Backbone interact. energy: -0.015 local terms energy: -125.197072 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -386.088758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.088758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.088758 (E_RNA) where: Base-Base interactions energy: -262.220 where: short stacking energy: -118.815 Base-Backbone interact. energy: -0.335 local terms energy: -123.533681 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -382.408540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.408540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.408540 (E_RNA) where: Base-Base interactions energy: -256.308 where: short stacking energy: -108.354 Base-Backbone interact. energy: -0.690 local terms energy: -125.411096 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -37.351 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: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -379.887426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.887426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.887426 (E_RNA) where: Base-Base interactions energy: -264.004 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.001 local terms energy: -115.882662 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -374.743539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.743539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.743539 (E_RNA) where: Base-Base interactions energy: -252.465 where: short stacking energy: -119.434 Base-Backbone interact. energy: -0.008 local terms energy: -122.270704 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -289.982572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.982572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.982572 (E_RNA) where: Base-Base interactions energy: -188.830 where: short stacking energy: -75.833 Base-Backbone interact. energy: -0.550 local terms energy: -100.603046 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -23.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -259.168702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.168702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.168702 (E_RNA) where: Base-Base interactions energy: -172.741 where: short stacking energy: -66.319 Base-Backbone interact. energy: -0.150 local terms energy: -86.278315 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -12.723 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -133.350627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.350627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.350627 (E_RNA) where: Base-Base interactions energy: -57.283 where: short stacking energy: -41.092 Base-Backbone interact. energy: -0.252 local terms energy: -75.815534 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -127.148720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.148720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.148720 (E_RNA) where: Base-Base interactions energy: -56.161 where: short stacking energy: -40.321 Base-Backbone interact. energy: -0.081 local terms energy: -70.905958 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: 1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -99.631451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.631451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.631451 (E_RNA) where: Base-Base interactions energy: -44.108 where: short stacking energy: -40.518 Base-Backbone interact. energy: 0.513 local terms energy: -56.035727 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -390.700492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.700492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.700492 (E_RNA) where: Base-Base interactions energy: -269.182 where: short stacking energy: -115.605 Base-Backbone interact. energy: -0.502 local terms energy: -121.016459 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -394.988003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.988003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.988003 (E_RNA) where: Base-Base interactions energy: -275.493 where: short stacking energy: -122.215 Base-Backbone interact. energy: -0.454 local terms energy: -119.040527 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -33.821 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: 251 Temperature: 1.000000 Total energy: -371.280585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.280585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.280585 (E_RNA) where: Base-Base interactions energy: -251.710 where: short stacking energy: -114.559 Base-Backbone interact. energy: -0.013 local terms energy: -119.556935 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -16.130 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: 4, replica: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -365.010610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.010610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.010610 (E_RNA) where: Base-Base interactions energy: -254.503 where: short stacking energy: -111.340 Base-Backbone interact. energy: -0.559 local terms energy: -109.948644 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -29.003 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -373.427042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.427042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.427042 (E_RNA) where: Base-Base interactions energy: -254.075 where: short stacking energy: -119.707 Base-Backbone interact. energy: -1.269 local terms energy: -118.083004 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -285.795693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.795693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.795693 (E_RNA) where: Base-Base interactions energy: -191.512 where: short stacking energy: -86.180 Base-Backbone interact. energy: -0.274 local terms energy: -94.009864 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -20.110 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: 251 Temperature: 1.200000 Total energy: -272.510010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.510010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.510010 (E_RNA) where: Base-Base interactions energy: -182.869 where: short stacking energy: -79.106 Base-Backbone interact. energy: 2.031 local terms energy: -91.671573 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -126.636230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.636230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.636230 (E_RNA) where: Base-Base interactions energy: -55.409 where: short stacking energy: -36.650 Base-Backbone interact. energy: -1.016 local terms energy: -70.212206 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -13.967 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -108.699024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.699024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.699024 (E_RNA) where: Base-Base interactions energy: -33.020 where: short stacking energy: -33.020 Base-Backbone interact. energy: -0.126 local terms energy: -75.553038 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -15.852 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -132.130024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.130024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.130024 (E_RNA) where: Base-Base interactions energy: -63.480 where: short stacking energy: -37.570 Base-Backbone interact. energy: -0.466 local terms energy: -68.184305 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -6.277 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: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -385.393400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.393400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.393400 (E_RNA) where: Base-Base interactions energy: -255.289 where: short stacking energy: -116.009 Base-Backbone interact. energy: 0.204 local terms energy: -130.308126 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -387.923390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.923390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.923390 (E_RNA) where: Base-Base interactions energy: -266.649 where: short stacking energy: -123.706 Base-Backbone interact. energy: -0.077 local terms energy: -121.198041 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -364.691840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.691840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.691840 (E_RNA) where: Base-Base interactions energy: -244.392 where: short stacking energy: -106.257 Base-Backbone interact. energy: -0.649 local terms energy: -119.651084 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -379.402483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.402483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.402483 (E_RNA) where: Base-Base interactions energy: -255.400 where: short stacking energy: -109.405 Base-Backbone interact. energy: -2.973 local terms energy: -121.029205 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.832 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -358.470220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.470220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.470220 (E_RNA) where: Base-Base interactions energy: -238.671 where: short stacking energy: -112.401 Base-Backbone interact. energy: -0.286 local terms energy: -119.513456 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -298.358068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.358068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.358068 (E_RNA) where: Base-Base interactions energy: -201.360 where: short stacking energy: -95.176 Base-Backbone interact. energy: -0.934 local terms energy: -96.063398 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -286.771625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.771625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.771625 (E_RNA) where: Base-Base interactions energy: -193.191 where: short stacking energy: -80.741 Base-Backbone interact. energy: -0.187 local terms energy: -93.393350 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -126.478290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.478290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.478290 (E_RNA) where: Base-Base interactions energy: -51.635 where: short stacking energy: -29.660 Base-Backbone interact. energy: -0.707 local terms energy: -74.136696 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -11.055 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -113.649417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.649417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.649417 (E_RNA) where: Base-Base interactions energy: -38.971 where: short stacking energy: -35.862 Base-Backbone interact. energy: -1.215 local terms energy: -73.463819 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -4.547 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: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -105.496085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.496085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.496085 (E_RNA) where: Base-Base interactions energy: -29.921 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.402 local terms energy: -75.172955 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -392.349183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.349183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.349183 (E_RNA) where: Base-Base interactions energy: -265.564 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.001 local terms energy: -126.783818 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -19.237 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: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -389.747691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.747691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.747691 (E_RNA) where: Base-Base interactions energy: -267.251 where: short stacking energy: -122.282 Base-Backbone interact. energy: -1.062 local terms energy: -121.434763 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -382.138334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.138334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.138334 (E_RNA) where: Base-Base interactions energy: -253.872 where: short stacking energy: -113.009 Base-Backbone interact. energy: -0.644 local terms energy: -127.622225 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -32.509 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -380.378629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.378629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.378629 (E_RNA) where: Base-Base interactions energy: -255.819 where: short stacking energy: -117.223 Base-Backbone interact. energy: -0.104 local terms energy: -124.455440 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -365.494265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.494265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.494265 (E_RNA) where: Base-Base interactions energy: -247.819 where: short stacking energy: -113.633 Base-Backbone interact. energy: 0.920 local terms energy: -118.595144 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -297.870740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.870740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.870740 (E_RNA) where: Base-Base interactions energy: -198.691 where: short stacking energy: -92.682 Base-Backbone interact. energy: -0.388 local terms energy: -98.791519 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -12.537 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: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -287.006132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.006132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.006132 (E_RNA) where: Base-Base interactions energy: -193.729 where: short stacking energy: -79.821 Base-Backbone interact. energy: -0.999 local terms energy: -92.278527 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -121.688078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.688078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.688078 (E_RNA) where: Base-Base interactions energy: -37.741 where: short stacking energy: -35.048 Base-Backbone interact. energy: -0.271 local terms energy: -83.675541 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -10.786 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: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -161.166776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.166776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.166776 (E_RNA) where: Base-Base interactions energy: -74.033 where: short stacking energy: -44.007 Base-Backbone interact. energy: -0.246 local terms energy: -86.888080 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -106.635145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.635145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.635145 (E_RNA) where: Base-Base interactions energy: -39.339 where: short stacking energy: -25.262 Base-Backbone interact. energy: -0.436 local terms energy: -66.859688 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: 1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -391.625151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.625151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.625151 (E_RNA) where: Base-Base interactions energy: -262.961 where: short stacking energy: -118.886 Base-Backbone interact. energy: -0.824 local terms energy: -127.839780 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -389.017010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.017010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.017010 (E_RNA) where: Base-Base interactions energy: -264.124 where: short stacking energy: -123.216 Base-Backbone interact. energy: -0.024 local terms energy: -124.869746 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -381.011310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.011310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.011310 (E_RNA) where: Base-Base interactions energy: -265.096 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.022 local terms energy: -115.892781 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -37.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -364.408195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.408195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.408195 (E_RNA) where: Base-Base interactions energy: -249.459 where: short stacking energy: -104.537 Base-Backbone interact. energy: 0.260 local terms energy: -115.208919 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -358.818004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.818004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.818004 (E_RNA) where: Base-Base interactions energy: -235.751 where: short stacking energy: -106.327 Base-Backbone interact. energy: -0.001 local terms energy: -123.066024 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -304.883924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.883924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.883924 (E_RNA) where: Base-Base interactions energy: -211.819 where: short stacking energy: -82.497 Base-Backbone interact. energy: -0.762 local terms energy: -92.303610 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -279.934027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.934027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.934027 (E_RNA) where: Base-Base interactions energy: -179.347 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.552 local terms energy: -100.034680 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -118.945239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.945239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.945239 (E_RNA) where: Base-Base interactions energy: -45.928 where: short stacking energy: -29.165 Base-Backbone interact. energy: -0.663 local terms energy: -72.354179 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: 2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -182.198158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.198158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.198158 (E_RNA) where: Base-Base interactions energy: -100.380 where: short stacking energy: -63.970 Base-Backbone interact. energy: 0.405 local terms energy: -82.222753 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -16.085 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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -111.841465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.841465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.841465 (E_RNA) where: Base-Base interactions energy: -37.096 where: short stacking energy: -34.008 Base-Backbone interact. energy: -0.311 local terms energy: -74.434271 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: 2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -390.259539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.259539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.259539 (E_RNA) where: Base-Base interactions energy: -261.392 where: short stacking energy: -118.502 Base-Backbone interact. energy: -0.369 local terms energy: -128.498717 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -389.421127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.421127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.421127 (E_RNA) where: Base-Base interactions energy: -260.920 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.143 local terms energy: -128.357964 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -373.743459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.743459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.743459 (E_RNA) where: Base-Base interactions energy: -258.633 where: short stacking energy: -113.031 Base-Backbone interact. energy: -0.369 local terms energy: -114.741659 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -379.990710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.990710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.990710 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.179 local terms energy: -118.828126 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -355.693034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.693034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.693034 (E_RNA) where: Base-Base interactions energy: -241.371 where: short stacking energy: -106.401 Base-Backbone interact. energy: -0.731 local terms energy: -113.590381 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -29.824 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -300.461713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.461713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.461713 (E_RNA) where: Base-Base interactions energy: -195.510 where: short stacking energy: -81.413 Base-Backbone interact. energy: 0.453 local terms energy: -105.403867 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -280.116434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.116434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.116434 (E_RNA) where: Base-Base interactions energy: -182.265 where: short stacking energy: -73.068 Base-Backbone interact. energy: -0.392 local terms energy: -97.459807 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -24.812 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: 255 Temperature: 1.250000 Total energy: -123.316420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.316420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.316420 (E_RNA) where: Base-Base interactions energy: -58.274 where: short stacking energy: -41.519 Base-Backbone interact. energy: 0.112 local terms energy: -65.153725 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -2.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -118.802803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.802803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.802803 (E_RNA) where: Base-Base interactions energy: -51.972 where: short stacking energy: -48.330 Base-Backbone interact. energy: -0.241 local terms energy: -66.590160 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -2.332 tors. eta vs tors. theta energy: -10.027 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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -108.280670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.280670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.280670 (E_RNA) where: Base-Base interactions energy: -46.325 where: short stacking energy: -32.271 Base-Backbone interact. energy: 1.984 local terms energy: -63.940259 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -386.791341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.791341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.791341 (E_RNA) where: Base-Base interactions energy: -261.568 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.469 local terms energy: -124.754471 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -20.124 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: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -391.958446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.958446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.958446 (E_RNA) where: Base-Base interactions energy: -261.276 where: short stacking energy: -112.824 Base-Backbone interact. energy: -3.221 local terms energy: -127.461682 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -378.865459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.865459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.865459 (E_RNA) where: Base-Base interactions energy: -263.145 where: short stacking energy: -119.865 Base-Backbone interact. energy: -0.281 local terms energy: -115.440137 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -17.729 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: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -370.540510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.540510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.540510 (E_RNA) where: Base-Base interactions energy: -249.480 where: short stacking energy: -112.496 Base-Backbone interact. energy: 0.573 local terms energy: -121.633435 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -365.228868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.228868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228868 (E_RNA) where: Base-Base interactions energy: -248.368 where: short stacking energy: -110.656 Base-Backbone interact. energy: -0.002 local terms energy: -116.858575 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -34.452 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: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -308.513020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.513020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.513020 (E_RNA) where: Base-Base interactions energy: -202.096 where: short stacking energy: -88.341 Base-Backbone interact. energy: 0.412 local terms energy: -106.829097 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -25.566 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: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -285.682960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.682960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.682960 (E_RNA) where: Base-Base interactions energy: -183.917 where: short stacking energy: -73.432 Base-Backbone interact. energy: -1.627 local terms energy: -100.139587 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -107.650084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.650084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.650084 (E_RNA) where: Base-Base interactions energy: -43.498 where: short stacking energy: -35.977 Base-Backbone interact. energy: -0.363 local terms energy: -63.788876 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -0.597 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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -111.055523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.055523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.055523 (E_RNA) where: Base-Base interactions energy: -39.807 where: short stacking energy: -35.183 Base-Backbone interact. energy: 0.862 local terms energy: -72.109771 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -104.122667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.122667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.122667 (E_RNA) where: Base-Base interactions energy: -25.105 where: short stacking energy: -25.105 Base-Backbone interact. energy: -0.552 local terms energy: -78.465940 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -388.623424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.623424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.623424 (E_RNA) where: Base-Base interactions energy: -274.328 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.004 local terms energy: -114.291007 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -32.313 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: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -386.899453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.899453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.899453 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -119.334 Base-Backbone interact. energy: -2.175 local terms energy: -126.792561 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -37.685 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -371.889555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.889555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.889555 (E_RNA) where: Base-Base interactions energy: -263.154 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.018 local terms energy: -108.717976 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -369.512415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.512415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.512415 (E_RNA) where: Base-Base interactions energy: -250.153 where: short stacking energy: -112.148 Base-Backbone interact. energy: -0.790 local terms energy: -118.569661 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -369.160456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.160456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.160456 (E_RNA) where: Base-Base interactions energy: -249.008 where: short stacking energy: -111.326 Base-Backbone interact. energy: 0.784 local terms energy: -120.936634 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -296.002519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.002519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.002519 (E_RNA) where: Base-Base interactions energy: -192.137 where: short stacking energy: -88.152 Base-Backbone interact. energy: -0.890 local terms energy: -102.975817 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -282.170606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.170606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.170606 (E_RNA) where: Base-Base interactions energy: -178.581 where: short stacking energy: -74.733 Base-Backbone interact. energy: -0.668 local terms energy: -102.922035 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -123.478947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.478947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.478947 (E_RNA) where: Base-Base interactions energy: -50.522 where: short stacking energy: -33.432 Base-Backbone interact. energy: -0.700 local terms energy: -72.257562 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: 3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -121.748550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.748550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.748550 (E_RNA) where: Base-Base interactions energy: -47.017 where: short stacking energy: -35.247 Base-Backbone interact. energy: -0.544 local terms energy: -74.187937 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: 3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -108.560737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.560737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.560737 (E_RNA) where: Base-Base interactions energy: -33.864 where: short stacking energy: -30.890 Base-Backbone interact. energy: -0.372 local terms energy: -74.324802 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -2.415 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: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -390.438011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.438011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.438011 (E_RNA) where: Base-Base interactions energy: -266.769 where: short stacking energy: -121.259 Base-Backbone interact. energy: -0.971 local terms energy: -122.698634 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -18.010 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: 258 Temperature: 0.950000 Total energy: -389.293319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.293319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.293319 (E_RNA) where: Base-Base interactions energy: -262.388 where: short stacking energy: -120.193 Base-Backbone interact. energy: -0.002 local terms energy: -126.903413 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.869 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: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -367.427034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.427034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.427034 (E_RNA) where: Base-Base interactions energy: -248.234 where: short stacking energy: -110.255 Base-Backbone interact. energy: -0.150 local terms energy: -119.042415 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -362.482012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.482012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.482012 (E_RNA) where: Base-Base interactions energy: -247.538 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.037 local terms energy: -114.907725 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -12.807 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -360.768702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.768702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.768702 (E_RNA) where: Base-Base interactions energy: -240.573 where: short stacking energy: -107.306 Base-Backbone interact. energy: 0.332 local terms energy: -120.526892 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -35.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -316.499866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.499866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.499866 (E_RNA) where: Base-Base interactions energy: -218.075 where: short stacking energy: -90.483 Base-Backbone interact. energy: -0.028 local terms energy: -98.396595 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -289.644711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.644711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.644711 (E_RNA) where: Base-Base interactions energy: -192.909 where: short stacking energy: -86.286 Base-Backbone interact. energy: -0.200 local terms energy: -96.535175 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -19.536 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: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -115.032406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.032406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.032406 (E_RNA) where: Base-Base interactions energy: -47.256 where: short stacking energy: -42.769 Base-Backbone interact. energy: 0.012 local terms energy: -67.788550 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -14.564 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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -115.953146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.953146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.953146 (E_RNA) where: Base-Base interactions energy: -40.560 where: short stacking energy: -35.153 Base-Backbone interact. energy: -0.344 local terms energy: -75.050040 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -107.105461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.105461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.105461 (E_RNA) where: Base-Base interactions energy: -45.233 where: short stacking energy: -30.888 Base-Backbone interact. energy: 0.194 local terms energy: -62.067274 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: 1.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -392.824374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.824374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.824374 (E_RNA) where: Base-Base interactions energy: -264.345 where: short stacking energy: -123.092 Base-Backbone interact. energy: -1.113 local terms energy: -127.366245 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -17.231 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -389.329309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.329309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.329309 (E_RNA) where: Base-Base interactions energy: -259.796 where: short stacking energy: -105.353 Base-Backbone interact. energy: -0.004 local terms energy: -129.529808 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -378.455495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.455495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.455495 (E_RNA) where: Base-Base interactions energy: -259.143 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.310 local terms energy: -119.002822 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -359.010320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.010320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.010320 (E_RNA) where: Base-Base interactions energy: -246.729 where: short stacking energy: -119.846 Base-Backbone interact. energy: -0.009 local terms energy: -112.272221 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -357.581445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.581445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.581445 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -110.790 Base-Backbone interact. energy: -0.002 local terms energy: -111.649825 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -307.716177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.716177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.716177 (E_RNA) where: Base-Base interactions energy: -213.396 where: short stacking energy: -85.742 Base-Backbone interact. energy: -0.681 local terms energy: -93.638878 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -285.464973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.464973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.464973 (E_RNA) where: Base-Base interactions energy: -178.801 where: short stacking energy: -85.372 Base-Backbone interact. energy: -0.255 local terms energy: -106.409215 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -126.006392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.006392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.006392 (E_RNA) where: Base-Base interactions energy: -46.998 where: short stacking energy: -30.580 Base-Backbone interact. energy: -0.013 local terms energy: -78.995006 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -116.683170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.683170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.683170 (E_RNA) where: Base-Base interactions energy: -47.042 where: short stacking energy: -36.892 Base-Backbone interact. energy: 0.532 local terms energy: -70.173624 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.396 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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -100.435548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.435548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.435548 (E_RNA) where: Base-Base interactions energy: -39.734 where: short stacking energy: -35.516 Base-Backbone interact. energy: -0.920 local terms energy: -59.781130 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -10.727 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: 4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -390.927800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.927800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.927800 (E_RNA) where: Base-Base interactions energy: -260.766 where: short stacking energy: -116.697 Base-Backbone interact. energy: -0.360 local terms energy: -129.801769 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -387.762483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.762483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.762483 (E_RNA) where: Base-Base interactions energy: -263.054 where: short stacking energy: -125.067 Base-Backbone interact. energy: -1.255 local terms energy: -123.453804 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -373.429573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.429573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.429573 (E_RNA) where: Base-Base interactions energy: -255.516 where: short stacking energy: -116.632 Base-Backbone interact. energy: -0.105 local terms energy: -117.808209 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -384.402256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.402256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.402256 (E_RNA) where: Base-Base interactions energy: -258.818 where: short stacking energy: -116.445 Base-Backbone interact. energy: 0.005 local terms energy: -125.589482 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -21.022 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: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -361.576707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.576707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.576707 (E_RNA) where: Base-Base interactions energy: -251.005 where: short stacking energy: -109.122 Base-Backbone interact. energy: -0.124 local terms energy: -110.447330 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -300.881134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.881134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.881134 (E_RNA) where: Base-Base interactions energy: -196.252 where: short stacking energy: -90.319 Base-Backbone interact. energy: -0.895 local terms energy: -103.733557 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -292.427791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.427791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.427791 (E_RNA) where: Base-Base interactions energy: -189.817 where: short stacking energy: -86.587 Base-Backbone interact. energy: -0.309 local terms energy: -102.301147 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -153.926982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.926982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.926982 (E_RNA) where: Base-Base interactions energy: -87.261 where: short stacking energy: -40.396 Base-Backbone interact. energy: -1.329 local terms energy: -65.336338 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: 3.096 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -124.395620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.395620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.395620 (E_RNA) where: Base-Base interactions energy: -51.403 where: short stacking energy: -37.832 Base-Backbone interact. energy: -0.176 local terms energy: -72.817030 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -106.279562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.279562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.279562 (E_RNA) where: Base-Base interactions energy: -36.324 where: short stacking energy: -24.583 Base-Backbone interact. energy: -0.679 local terms energy: -69.276669 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -15.240 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -396.666362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.666362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.666362 (E_RNA) where: Base-Base interactions energy: -267.413 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.646 local terms energy: -128.607156 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -16.918 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: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -382.011910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.011910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.011910 (E_RNA) where: Base-Base interactions energy: -263.326 where: short stacking energy: -118.706 Base-Backbone interact. energy: -0.492 local terms energy: -118.194011 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -379.133299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.133299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.133299 (E_RNA) where: Base-Base interactions energy: -262.989 where: short stacking energy: -114.713 Base-Backbone interact. energy: 1.004 local terms energy: -117.148365 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -357.414152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.414152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.414152 (E_RNA) where: Base-Base interactions energy: -249.783 where: short stacking energy: -112.115 Base-Backbone interact. energy: -0.187 local terms energy: -107.444072 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -13.944 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: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -359.561058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.561058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.561058 (E_RNA) where: Base-Base interactions energy: -245.456 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.093 local terms energy: -114.012751 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -274.636356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.636356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.636356 (E_RNA) where: Base-Base interactions energy: -170.659 where: short stacking energy: -83.800 Base-Backbone interact. energy: -1.072 local terms energy: -102.905064 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -291.038228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.038228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.038228 (E_RNA) where: Base-Base interactions energy: -203.101 where: short stacking energy: -83.927 Base-Backbone interact. energy: -0.055 local terms energy: -87.882114 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -29.301 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: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -120.617543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.617543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.617543 (E_RNA) where: Base-Base interactions energy: -49.662 where: short stacking energy: -37.470 Base-Backbone interact. energy: -0.697 local terms energy: -70.258372 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -10.651 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: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -115.847344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.847344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.847344 (E_RNA) where: Base-Base interactions energy: -50.631 where: short stacking energy: -43.646 Base-Backbone interact. energy: 0.354 local terms energy: -65.570900 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: 4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -112.228826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.228826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.228826 (E_RNA) where: Base-Base interactions energy: -40.187 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.326 local terms energy: -71.715725 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: 1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -391.749858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.749858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.749858 (E_RNA) where: Base-Base interactions energy: -261.354 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.075 local terms energy: -130.320405 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -384.271916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.271916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.271916 (E_RNA) where: Base-Base interactions energy: -256.764 where: short stacking energy: -117.656 Base-Backbone interact. energy: -0.069 local terms energy: -127.438367 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -382.089094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.089094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.089094 (E_RNA) where: Base-Base interactions energy: -257.453 where: short stacking energy: -113.416 Base-Backbone interact. energy: -0.006 local terms energy: -124.630681 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -372.887102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.887102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.887102 (E_RNA) where: Base-Base interactions energy: -251.646 where: short stacking energy: -108.429 Base-Backbone interact. energy: -0.020 local terms energy: -121.220358 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -358.315895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.315895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.315895 (E_RNA) where: Base-Base interactions energy: -254.350 where: short stacking energy: -100.802 Base-Backbone interact. energy: -0.058 local terms energy: -103.907465 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -32.546 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: 5 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -271.776240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.776240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.776240 (E_RNA) where: Base-Base interactions energy: -181.981 where: short stacking energy: -83.848 Base-Backbone interact. energy: -0.156 local terms energy: -89.638815 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -259.720507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.720507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.720507 (E_RNA) where: Base-Base interactions energy: -170.962 where: short stacking energy: -77.393 Base-Backbone interact. energy: -1.242 local terms energy: -87.516095 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -112.649446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.649446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.649446 (E_RNA) where: Base-Base interactions energy: -38.871 where: short stacking energy: -31.364 Base-Backbone interact. energy: 0.048 local terms energy: -73.826767 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: 0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -124.877481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.877481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.877481 (E_RNA) where: Base-Base interactions energy: -56.808 where: short stacking energy: -43.311 Base-Backbone interact. energy: -0.132 local terms energy: -67.937043 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: 1.514 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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -102.798757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.798757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.798757 (E_RNA) where: Base-Base interactions energy: -32.278 where: short stacking energy: -31.250 Base-Backbone interact. energy: -0.340 local terms energy: -70.180296 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -13.146 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: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -402.683223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.683223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.683223 (E_RNA) where: Base-Base interactions energy: -274.076 where: short stacking energy: -126.123 Base-Backbone interact. energy: -0.793 local terms energy: -127.813666 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -38.132 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -385.057604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.057604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.057604 (E_RNA) where: Base-Base interactions energy: -265.988 where: short stacking energy: -112.240 Base-Backbone interact. energy: -0.576 local terms energy: -118.493353 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -385.287332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.287332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.287332 (E_RNA) where: Base-Base interactions energy: -262.896 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.001 local terms energy: -122.390500 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -38.582 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -380.081929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.081929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.081929 (E_RNA) where: Base-Base interactions energy: -269.772 where: short stacking energy: -122.992 Base-Backbone interact. energy: -0.459 local terms energy: -109.850248 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -12.180 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: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -346.747347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.747347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.747347 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -97.383 Base-Backbone interact. energy: -0.018 local terms energy: -125.373121 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -31.499 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: 263 Temperature: 1.150000 Total energy: -260.624007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.624007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.624007 (E_RNA) where: Base-Base interactions energy: -167.416 where: short stacking energy: -76.266 Base-Backbone interact. energy: -0.027 local terms energy: -93.181673 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -17.674 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: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -282.331172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.331172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.331172 (E_RNA) where: Base-Base interactions energy: -176.775 where: short stacking energy: -71.446 Base-Backbone interact. energy: -0.334 local terms energy: -105.221614 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -129.604544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.604544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.604544 (E_RNA) where: Base-Base interactions energy: -49.158 where: short stacking energy: -46.876 Base-Backbone interact. energy: -0.127 local terms energy: -80.319441 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -124.677012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.677012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.677012 (E_RNA) where: Base-Base interactions energy: -35.532 where: short stacking energy: -34.615 Base-Backbone interact. energy: -0.073 local terms energy: -89.071747 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -8.769 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: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -107.798931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.798931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.798931 (E_RNA) where: Base-Base interactions energy: -40.189 where: short stacking energy: -38.903 Base-Backbone interact. energy: 0.933 local terms energy: -68.542712 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -395.066423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.066423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.066423 (E_RNA) where: Base-Base interactions energy: -272.855 where: short stacking energy: -122.148 Base-Backbone interact. energy: -0.676 local terms energy: -121.536185 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -389.556474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.556474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.556474 (E_RNA) where: Base-Base interactions energy: -268.752 where: short stacking energy: -120.138 Base-Backbone interact. energy: -0.001 local terms energy: -120.802733 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -24.744 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -372.849572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.849572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.849572 (E_RNA) where: Base-Base interactions energy: -252.870 where: short stacking energy: -115.972 Base-Backbone interact. energy: 0.068 local terms energy: -120.047703 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -15.991 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: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -367.054915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.054915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.054915 (E_RNA) where: Base-Base interactions energy: -248.611 where: short stacking energy: -115.719 Base-Backbone interact. energy: -0.025 local terms energy: -118.418552 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -365.367178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.367178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.367178 (E_RNA) where: Base-Base interactions energy: -245.733 where: short stacking energy: -101.335 Base-Backbone interact. energy: -0.009 local terms energy: -119.625373 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -18.793 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -261.577564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.577564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.577564 (E_RNA) where: Base-Base interactions energy: -172.350 where: short stacking energy: -70.679 Base-Backbone interact. energy: -0.259 local terms energy: -88.968546 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -244.213746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.213746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.213746 (E_RNA) where: Base-Base interactions energy: -159.869 where: short stacking energy: -70.419 Base-Backbone interact. energy: -0.194 local terms energy: -84.151308 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -130.455458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.455458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.455458 (E_RNA) where: Base-Base interactions energy: -51.418 where: short stacking energy: -46.804 Base-Backbone interact. energy: -0.700 local terms energy: -78.337291 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -11.561 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: 9, replica: 4 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -148.245343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.245343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.245343 (E_RNA) where: Base-Base interactions energy: -65.732 where: short stacking energy: -46.119 Base-Backbone interact. energy: -0.206 local terms energy: -82.307208 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -8.600 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -120.681315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.681315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.681315 (E_RNA) where: Base-Base interactions energy: -52.167 where: short stacking energy: -46.848 Base-Backbone interact. energy: -0.163 local terms energy: -68.351773 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -9.943 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: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -397.457538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.457538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.457538 (E_RNA) where: Base-Base interactions energy: -262.497 where: short stacking energy: -117.370 Base-Backbone interact. energy: -0.318 local terms energy: -134.641688 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -378.980549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.980549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.980549 (E_RNA) where: Base-Base interactions energy: -260.258 where: short stacking energy: -113.755 Base-Backbone interact. energy: -0.087 local terms energy: -118.635707 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -377.763174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.763174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.763174 (E_RNA) where: Base-Base interactions energy: -258.645 where: short stacking energy: -115.687 Base-Backbone interact. energy: -1.135 local terms energy: -117.982323 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -361.569966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.569966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.569966 (E_RNA) where: Base-Base interactions energy: -252.741 where: short stacking energy: -113.431 Base-Backbone interact. energy: -0.009 local terms energy: -108.819879 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -365.021000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.021000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.021000 (E_RNA) where: Base-Base interactions energy: -253.408 where: short stacking energy: -110.840 Base-Backbone interact. energy: -0.168 local terms energy: -111.445578 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -253.282140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.282140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.282140 (E_RNA) where: Base-Base interactions energy: -165.194 where: short stacking energy: -61.204 Base-Backbone interact. energy: -0.880 local terms energy: -87.208214 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -267.840876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.840876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.840876 (E_RNA) where: Base-Base interactions energy: -187.554 where: short stacking energy: -68.085 Base-Backbone interact. energy: -1.289 local terms energy: -78.997916 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -11.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -115.593425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.593425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.593425 (E_RNA) where: Base-Base interactions energy: -43.246 where: short stacking energy: -42.822 Base-Backbone interact. energy: -0.245 local terms energy: -72.101755 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -114.973447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.973447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.973447 (E_RNA) where: Base-Base interactions energy: -45.867 where: short stacking energy: -35.219 Base-Backbone interact. energy: -0.414 local terms energy: -68.691675 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -2.797 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: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -104.482510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.482510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.482510 (E_RNA) where: Base-Base interactions energy: -38.584 where: short stacking energy: -36.623 Base-Backbone interact. energy: -0.243 local terms energy: -65.655595 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: 2.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -397.912315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.912315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.912315 (E_RNA) where: Base-Base interactions energy: -270.296 where: short stacking energy: -118.909 Base-Backbone interact. energy: -0.101 local terms energy: -127.516043 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -18.517 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: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -389.673191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.673191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.673191 (E_RNA) where: Base-Base interactions energy: -265.325 where: short stacking energy: -118.415 Base-Backbone interact. energy: -0.073 local terms energy: -124.275282 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -366.788875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.788875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.788875 (E_RNA) where: Base-Base interactions energy: -248.763 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.754 local terms energy: -117.272417 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -365.632464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.632464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.632464 (E_RNA) where: Base-Base interactions energy: -245.228 where: short stacking energy: -105.912 Base-Backbone interact. energy: 0.690 local terms energy: -121.094087 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -359.787807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.787807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.787807 (E_RNA) where: Base-Base interactions energy: -243.992 where: short stacking energy: -110.390 Base-Backbone interact. energy: -0.019 local terms energy: -115.776772 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -311.357768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.357768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.357768 (E_RNA) where: Base-Base interactions energy: -196.601 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.070 local terms energy: -114.686338 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -30.110 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -257.560952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.560952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.560952 (E_RNA) where: Base-Base interactions energy: -158.249 where: short stacking energy: -75.772 Base-Backbone interact. energy: -0.081 local terms energy: -99.231242 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -129.520019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.520019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.520019 (E_RNA) where: Base-Base interactions energy: -53.494 where: short stacking energy: -48.921 Base-Backbone interact. energy: -0.248 local terms energy: -75.777585 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -6.240 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: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -116.830348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.830348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.830348 (E_RNA) where: Base-Base interactions energy: -38.584 where: short stacking energy: -37.815 Base-Backbone interact. energy: -0.840 local terms energy: -77.406244 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -15.612 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: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -108.730036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.730036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.730036 (E_RNA) where: Base-Base interactions energy: -35.931 where: short stacking energy: -29.484 Base-Backbone interact. energy: -0.149 local terms energy: -72.649947 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -1.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -395.694850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.694850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.694850 (E_RNA) where: Base-Base interactions energy: -274.512 where: short stacking energy: -120.078 Base-Backbone interact. energy: -0.794 local terms energy: -120.388888 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -17.746 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: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -377.000073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.000073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.000073 (E_RNA) where: Base-Base interactions energy: -252.460 where: short stacking energy: -120.310 Base-Backbone interact. energy: 0.019 local terms energy: -124.559065 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -19.792 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: 3, replica: 9 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -382.539864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.539864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.539864 (E_RNA) where: Base-Base interactions energy: -254.721 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.133 local terms energy: -127.686355 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.748 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: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -368.087576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.087576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.087576 (E_RNA) where: Base-Base interactions energy: -248.139 where: short stacking energy: -116.978 Base-Backbone interact. energy: -0.020 local terms energy: -119.929049 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -382.024793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.024793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.024793 (E_RNA) where: Base-Base interactions energy: -255.737 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.015 local terms energy: -126.272337 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -14.187 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: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -296.927078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.927078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.927078 (E_RNA) where: Base-Base interactions energy: -186.991 where: short stacking energy: -83.991 Base-Backbone interact. energy: -0.136 local terms energy: -109.799466 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -24.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -284.681648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.681648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.681648 (E_RNA) where: Base-Base interactions energy: -187.575 where: short stacking energy: -76.240 Base-Backbone interact. energy: -1.032 local terms energy: -96.075022 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -122.400557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.400557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.400557 (E_RNA) where: Base-Base interactions energy: -49.833 where: short stacking energy: -34.075 Base-Backbone interact. energy: -1.494 local terms energy: -71.073631 where: bonds (distance) C4'-P energy: -8.543 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -108.965840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.965840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.965840 (E_RNA) where: Base-Base interactions energy: -31.024 where: short stacking energy: -31.024 Base-Backbone interact. energy: -0.085 local terms energy: -77.856906 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -0.338 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -106.989370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.989370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.989370 (E_RNA) where: Base-Base interactions energy: -36.164 where: short stacking energy: -35.723 Base-Backbone interact. energy: -0.008 local terms energy: -70.818025 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -394.395963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.395963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.395963 (E_RNA) where: Base-Base interactions energy: -275.553 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.001 local terms energy: -118.841901 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -373.565741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.565741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.565741 (E_RNA) where: Base-Base interactions energy: -257.446 where: short stacking energy: -114.889 Base-Backbone interact. energy: -0.022 local terms energy: -116.098138 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -388.951489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.951489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.951489 (E_RNA) where: Base-Base interactions energy: -262.081 where: short stacking energy: -119.602 Base-Backbone interact. energy: -0.006 local terms energy: -126.863669 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -19.922 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: 268 Temperature: 1.050000 Total energy: -364.638756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.638756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.638756 (E_RNA) where: Base-Base interactions energy: -245.102 where: short stacking energy: -101.646 Base-Backbone interact. energy: -0.113 local terms energy: -119.423758 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -360.595934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.595934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.595934 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -112.618 Base-Backbone interact. energy: -0.306 local terms energy: -105.248057 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -260.590802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.590802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.590802 (E_RNA) where: Base-Base interactions energy: -171.876 where: short stacking energy: -73.475 Base-Backbone interact. energy: -0.318 local terms energy: -88.396055 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -19.530 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: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -240.349362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.349362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.349362 (E_RNA) where: Base-Base interactions energy: -154.152 where: short stacking energy: -82.915 Base-Backbone interact. energy: 1.006 local terms energy: -87.202843 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -21.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -115.699076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.699076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.699076 (E_RNA) where: Base-Base interactions energy: -45.039 where: short stacking energy: -39.296 Base-Backbone interact. energy: 1.015 local terms energy: -71.674893 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -13.304 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: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -127.336515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.336515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.336515 (E_RNA) where: Base-Base interactions energy: -55.154 where: short stacking energy: -48.535 Base-Backbone interact. energy: 1.275 local terms energy: -73.457141 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -112.921245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.921245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.921245 (E_RNA) where: Base-Base interactions energy: -39.062 where: short stacking energy: -38.622 Base-Backbone interact. energy: 2.188 local terms energy: -76.046640 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -403.080409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.080409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.080409 (E_RNA) where: Base-Base interactions energy: -265.814 where: short stacking energy: -126.054 Base-Backbone interact. energy: -0.362 local terms energy: -136.904514 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -393.606679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.606679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.606679 (E_RNA) where: Base-Base interactions energy: -270.528 where: short stacking energy: -126.224 Base-Backbone interact. energy: -0.216 local terms energy: -122.863531 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -19.697 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: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -378.131851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.131851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.131851 (E_RNA) where: Base-Base interactions energy: -255.459 where: short stacking energy: -108.591 Base-Backbone interact. energy: -0.594 local terms energy: -122.078737 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -369.826088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.826088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.826088 (E_RNA) where: Base-Base interactions energy: -254.037 where: short stacking energy: -108.826 Base-Backbone interact. energy: 0.243 local terms energy: -116.032537 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -367.745593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.745593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.745593 (E_RNA) where: Base-Base interactions energy: -250.368 where: short stacking energy: -112.945 Base-Backbone interact. energy: -0.102 local terms energy: -117.276035 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -251.543907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.543907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.543907 (E_RNA) where: Base-Base interactions energy: -159.475 where: short stacking energy: -67.714 Base-Backbone interact. energy: -0.186 local terms energy: -91.882892 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -13.469 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: 269 Temperature: 1.200000 Total energy: -229.029081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.029081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.029081 (E_RNA) where: Base-Base interactions energy: -134.340 where: short stacking energy: -62.129 Base-Backbone interact. energy: -0.882 local terms energy: -93.807462 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -132.069906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.069906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.069906 (E_RNA) where: Base-Base interactions energy: -64.105 where: short stacking energy: -48.845 Base-Backbone interact. energy: -0.691 local terms energy: -67.273576 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -117.431787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.431787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.431787 (E_RNA) where: Base-Base interactions energy: -41.710 where: short stacking energy: -40.244 Base-Backbone interact. energy: -0.292 local terms energy: -75.429289 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -111.200886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.200886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.200886 (E_RNA) where: Base-Base interactions energy: -32.124 where: short stacking energy: -30.673 Base-Backbone interact. energy: -1.804 local terms energy: -77.273623 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -403.088928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.088928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.088928 (E_RNA) where: Base-Base interactions energy: -265.768 where: short stacking energy: -120.613 Base-Backbone interact. energy: -3.461 local terms energy: -133.859570 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -37.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -383.041745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.041745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.041745 (E_RNA) where: Base-Base interactions energy: -259.275 where: short stacking energy: -119.375 Base-Backbone interact. energy: -0.002 local terms energy: -123.764922 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -376.859033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.859033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.859033 (E_RNA) where: Base-Base interactions energy: -258.034 where: short stacking energy: -107.527 Base-Backbone interact. energy: -0.001 local terms energy: -118.824334 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -31.237 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: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -379.140790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.140790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.140790 (E_RNA) where: Base-Base interactions energy: -258.931 where: short stacking energy: -108.999 Base-Backbone interact. energy: 0.697 local terms energy: -120.906612 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -355.956911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.956911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.956911 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -111.709 Base-Backbone interact. energy: -0.626 local terms energy: -113.148897 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -32.047 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: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -273.870895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.870895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.870895 (E_RNA) where: Base-Base interactions energy: -174.289 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.234 local terms energy: -99.348098 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -236.793731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.793731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.793731 (E_RNA) where: Base-Base interactions energy: -144.588 where: short stacking energy: -71.410 Base-Backbone interact. energy: -0.215 local terms energy: -91.991654 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -122.446709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.446709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.446709 (E_RNA) where: Base-Base interactions energy: -56.861 where: short stacking energy: -45.633 Base-Backbone interact. energy: -0.674 local terms energy: -64.911519 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -7.952 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: 270 Temperature: 1.300000 Total energy: -126.842661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.842661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.842661 (E_RNA) where: Base-Base interactions energy: -50.244 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.394 local terms energy: -76.204318 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -15.474 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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -109.389994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.389994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.389994 (E_RNA) where: Base-Base interactions energy: -43.767 where: short stacking energy: -32.895 Base-Backbone interact. energy: -0.141 local terms energy: -65.482095 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -394.984725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.984725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.984725 (E_RNA) where: Base-Base interactions energy: -270.811 where: short stacking energy: -127.041 Base-Backbone interact. energy: -0.068 local terms energy: -124.106070 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -384.428340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.428340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.428340 (E_RNA) where: Base-Base interactions energy: -261.817 where: short stacking energy: -117.410 Base-Backbone interact. energy: -0.043 local terms energy: -122.568113 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -387.605571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.605571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.605571 (E_RNA) where: Base-Base interactions energy: -262.777 where: short stacking energy: -120.099 Base-Backbone interact. energy: -0.486 local terms energy: -124.342783 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.448 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: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -370.180463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.180463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.180463 (E_RNA) where: Base-Base interactions energy: -257.566 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.001 local terms energy: -112.612721 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -15.841 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: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -326.624155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.624155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.624155 (E_RNA) where: Base-Base interactions energy: -212.123 where: short stacking energy: -84.220 Base-Backbone interact. energy: -0.024 local terms energy: -114.477244 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -255.127284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.127284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.127284 (E_RNA) where: Base-Base interactions energy: -173.733 where: short stacking energy: -67.407 Base-Backbone interact. energy: 0.554 local terms energy: -81.948871 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -216.948692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.948692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.948692 (E_RNA) where: Base-Base interactions energy: -127.249 where: short stacking energy: -57.429 Base-Backbone interact. energy: -0.312 local terms energy: -89.388501 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -7.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -109.322483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.322483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.322483 (E_RNA) where: Base-Base interactions energy: -44.938 where: short stacking energy: -32.170 Base-Backbone interact. energy: -2.674 local terms energy: -61.710373 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: 2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -104.582207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.582207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.582207 (E_RNA) where: Base-Base interactions energy: -31.898 where: short stacking energy: -29.238 Base-Backbone interact. energy: -0.278 local terms energy: -72.406212 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -103.194133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.194133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.194133 (E_RNA) where: Base-Base interactions energy: -37.551 where: short stacking energy: -31.082 Base-Backbone interact. energy: -0.388 local terms energy: -65.254991 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: 0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -396.200295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.200295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.200295 (E_RNA) where: Base-Base interactions energy: -266.132 where: short stacking energy: -119.065 Base-Backbone interact. energy: -0.195 local terms energy: -129.873951 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -385.853734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.853734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.853734 (E_RNA) where: Base-Base interactions energy: -256.167 where: short stacking energy: -117.836 Base-Backbone interact. energy: -1.037 local terms energy: -128.650175 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.367 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: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -386.213050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.213050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.213050 (E_RNA) where: Base-Base interactions energy: -264.157 where: short stacking energy: -125.229 Base-Backbone interact. energy: 0.576 local terms energy: -122.632778 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -376.815267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.815267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.815267 (E_RNA) where: Base-Base interactions energy: -256.750 where: short stacking energy: -120.449 Base-Backbone interact. energy: -0.675 local terms energy: -119.390088 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -348.807901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.807901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.807901 (E_RNA) where: Base-Base interactions energy: -238.980 where: short stacking energy: -104.946 Base-Backbone interact. energy: -0.032 local terms energy: -109.796013 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -14.756 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: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -269.325557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.325557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.325557 (E_RNA) where: Base-Base interactions energy: -171.088 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.235 local terms energy: -98.003501 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -15.780 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: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -227.141679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.141679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.141679 (E_RNA) where: Base-Base interactions energy: -140.307 where: short stacking energy: -53.031 Base-Backbone interact. energy: -0.224 local terms energy: -86.610669 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -12.739 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: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -117.581163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.581163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.581163 (E_RNA) where: Base-Base interactions energy: -39.634 where: short stacking energy: -31.212 Base-Backbone interact. energy: 0.586 local terms energy: -78.532918 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: 5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -158.889373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.889373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.889373 (E_RNA) where: Base-Base interactions energy: -95.544 where: short stacking energy: -40.090 Base-Backbone interact. energy: 4.526 local terms energy: -67.871128 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -2.674 tors. eta vs tors. theta energy: -3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -112.020187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.020187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.020187 (E_RNA) where: Base-Base interactions energy: -28.935 where: short stacking energy: -26.039 Base-Backbone interact. energy: -0.308 local terms energy: -82.777207 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -395.493144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.493144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.493144 (E_RNA) where: Base-Base interactions energy: -267.748 where: short stacking energy: -123.157 Base-Backbone interact. energy: -0.586 local terms energy: -127.159379 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -392.406395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.406395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.406395 (E_RNA) where: Base-Base interactions energy: -258.194 where: short stacking energy: -117.997 Base-Backbone interact. energy: -0.359 local terms energy: -133.853757 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -387.161055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.161055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.161055 (E_RNA) where: Base-Base interactions energy: -264.085 where: short stacking energy: -115.434 Base-Backbone interact. energy: -1.298 local terms energy: -121.777960 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -367.492822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.492822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.492822 (E_RNA) where: Base-Base interactions energy: -252.209 where: short stacking energy: -105.589 Base-Backbone interact. energy: -0.002 local terms energy: -115.282598 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -33.648 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: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -355.115224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.115224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.115224 (E_RNA) where: Base-Base interactions energy: -249.311 where: short stacking energy: -111.719 Base-Backbone interact. energy: -0.050 local terms energy: -105.753666 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -15.199 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: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -265.582205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.582205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.582205 (E_RNA) where: Base-Base interactions energy: -170.175 where: short stacking energy: -74.596 Base-Backbone interact. energy: -0.801 local terms energy: -94.606692 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -238.686154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.686154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.686154 (E_RNA) where: Base-Base interactions energy: -155.771 where: short stacking energy: -67.625 Base-Backbone interact. energy: -0.471 local terms energy: -82.445011 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -134.053572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.053572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.053572 (E_RNA) where: Base-Base interactions energy: -60.109 where: short stacking energy: -44.011 Base-Backbone interact. energy: -2.486 local terms energy: -71.458209 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -8.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -107.248757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.248757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248757 (E_RNA) where: Base-Base interactions energy: -35.724 where: short stacking energy: -33.066 Base-Backbone interact. energy: -0.327 local terms energy: -71.198560 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: 0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -107.724808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.724808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.724808 (E_RNA) where: Base-Base interactions energy: -35.369 where: short stacking energy: -23.687 Base-Backbone interact. energy: 0.020 local terms energy: -72.375932 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: 0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -395.864210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.864210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.864210 (E_RNA) where: Base-Base interactions energy: -267.186 where: short stacking energy: -120.378 Base-Backbone interact. energy: -2.373 local terms energy: -126.305185 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -39.600 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: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -395.303915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.303915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.303915 (E_RNA) where: Base-Base interactions energy: -267.959 where: short stacking energy: -124.724 Base-Backbone interact. energy: -0.553 local terms energy: -126.791865 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -381.650910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.650910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.650910 (E_RNA) where: Base-Base interactions energy: -259.994 where: short stacking energy: -113.256 Base-Backbone interact. energy: -0.411 local terms energy: -121.246218 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -371.873258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.873258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.873258 (E_RNA) where: Base-Base interactions energy: -257.205 where: short stacking energy: -111.084 Base-Backbone interact. energy: -0.569 local terms energy: -114.099673 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -32.903 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: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -363.474288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.474288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.474288 (E_RNA) where: Base-Base interactions energy: -244.731 where: short stacking energy: -113.435 Base-Backbone interact. energy: -0.446 local terms energy: -118.296611 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -30.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -276.974380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.974380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.974380 (E_RNA) where: Base-Base interactions energy: -172.930 where: short stacking energy: -86.236 Base-Backbone interact. energy: -0.045 local terms energy: -103.999056 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -27.128 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -243.034093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.034093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.034093 (E_RNA) where: Base-Base interactions energy: -159.919 where: short stacking energy: -60.348 Base-Backbone interact. energy: -0.860 local terms energy: -82.255127 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -114.525026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.525026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.525026 (E_RNA) where: Base-Base interactions energy: -45.125 where: short stacking energy: -45.125 Base-Backbone interact. energy: -0.300 local terms energy: -69.099153 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -18.902 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -114.701093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.701093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.701093 (E_RNA) where: Base-Base interactions energy: -47.035 where: short stacking energy: -42.346 Base-Backbone interact. energy: 2.657 local terms energy: -70.323228 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -3.053 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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -110.500420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.500420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.500420 (E_RNA) where: Base-Base interactions energy: -56.205 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.852 local terms energy: -53.444222 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: 4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -382.911313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.911313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.911313 (E_RNA) where: Base-Base interactions energy: -259.544 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.230 local terms energy: -123.136873 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -36.843 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: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -389.577971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.577971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.577971 (E_RNA) where: Base-Base interactions energy: -268.088 where: short stacking energy: -120.623 Base-Backbone interact. energy: -0.005 local terms energy: -121.484583 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -38.207 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -374.282118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.282118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.282118 (E_RNA) where: Base-Base interactions energy: -254.182 where: short stacking energy: -110.680 Base-Backbone interact. energy: -0.170 local terms energy: -119.929832 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -34.615 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: 275 Temperature: 1.050000 Total energy: -360.512346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.512346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.512346 (E_RNA) where: Base-Base interactions energy: -247.364 where: short stacking energy: -107.599 Base-Backbone interact. energy: -0.590 local terms energy: -112.558222 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -359.255293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.255293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.255293 (E_RNA) where: Base-Base interactions energy: -249.762 where: short stacking energy: -112.663 Base-Backbone interact. energy: 0.013 local terms energy: -109.506327 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -302.683796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.683796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.683796 (E_RNA) where: Base-Base interactions energy: -201.213 where: short stacking energy: -82.654 Base-Backbone interact. energy: -0.563 local terms energy: -100.907598 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -26.944 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: 275 Temperature: 1.200000 Total energy: -252.711394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.711394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.711394 (E_RNA) where: Base-Base interactions energy: -158.837 where: short stacking energy: -66.287 Base-Backbone interact. energy: -0.085 local terms energy: -93.789401 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -19.595 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: 275 Temperature: 1.250000 Total energy: -119.786589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.786589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.786589 (E_RNA) where: Base-Base interactions energy: -50.832 where: short stacking energy: -33.604 Base-Backbone interact. energy: -0.468 local terms energy: -68.486432 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -115.695168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.695168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.695168 (E_RNA) where: Base-Base interactions energy: -33.894 where: short stacking energy: -32.499 Base-Backbone interact. energy: -0.167 local terms energy: -81.634114 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -114.198683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.198683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.198683 (E_RNA) where: Base-Base interactions energy: -48.985 where: short stacking energy: -31.076 Base-Backbone interact. energy: -0.433 local terms energy: -64.781002 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -4.866 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -390.901774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.901774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.901774 (E_RNA) where: Base-Base interactions energy: -265.573 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.165 local terms energy: -125.163154 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -377.395313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.395313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.395313 (E_RNA) where: Base-Base interactions energy: -254.606 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.002 local terms energy: -122.787763 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -382.933091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.933091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.933091 (E_RNA) where: Base-Base interactions energy: -258.006 where: short stacking energy: -123.043 Base-Backbone interact. energy: -0.000 local terms energy: -124.926500 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -374.244324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.244324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.244324 (E_RNA) where: Base-Base interactions energy: -246.221 where: short stacking energy: -112.236 Base-Backbone interact. energy: -0.045 local terms energy: -127.978726 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.094 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: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -361.817747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.817747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.817747 (E_RNA) where: Base-Base interactions energy: -239.906 where: short stacking energy: -99.302 Base-Backbone interact. energy: -0.119 local terms energy: -121.792583 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -37.321 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: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -297.650422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.650422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.650422 (E_RNA) where: Base-Base interactions energy: -192.703 where: short stacking energy: -99.076 Base-Backbone interact. energy: -0.031 local terms energy: -104.916296 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -31.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -245.526656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.526656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.526656 (E_RNA) where: Base-Base interactions energy: -154.385 where: short stacking energy: -67.390 Base-Backbone interact. energy: -0.101 local terms energy: -91.041550 where: bonds (distance) C4'-P energy: -15.558 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -120.677103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.677103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.677103 (E_RNA) where: Base-Base interactions energy: -57.764 where: short stacking energy: -24.369 Base-Backbone interact. energy: 0.334 local terms energy: -63.247266 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -107.743807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.743807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.743807 (E_RNA) where: Base-Base interactions energy: -37.553 where: short stacking energy: -27.698 Base-Backbone interact. energy: 0.134 local terms energy: -70.325402 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -8.314 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: 1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -103.148012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.148012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.148012 (E_RNA) where: Base-Base interactions energy: -37.129 where: short stacking energy: -31.631 Base-Backbone interact. energy: -0.124 local terms energy: -65.895206 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: 0.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -399.067104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.067104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.067104 (E_RNA) where: Base-Base interactions energy: -268.827 where: short stacking energy: -126.638 Base-Backbone interact. energy: -1.222 local terms energy: -129.018996 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -377.707371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.707371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.707371 (E_RNA) where: Base-Base interactions energy: -263.918 where: short stacking energy: -114.527 Base-Backbone interact. energy: 0.470 local terms energy: -114.259962 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -384.416833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.416833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.416833 (E_RNA) where: Base-Base interactions energy: -266.420 where: short stacking energy: -115.806 Base-Backbone interact. energy: -0.002 local terms energy: -117.995323 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -369.531641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.531641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.531641 (E_RNA) where: Base-Base interactions energy: -250.695 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.242 local terms energy: -118.594703 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -368.449698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.449698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.449698 (E_RNA) where: Base-Base interactions energy: -252.277 where: short stacking energy: -109.364 Base-Backbone interact. energy: -0.216 local terms energy: -115.956665 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -283.174333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.174333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.174333 (E_RNA) where: Base-Base interactions energy: -186.030 where: short stacking energy: -75.368 Base-Backbone interact. energy: -0.240 local terms energy: -96.904597 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -20.507 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: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -254.143637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.143637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.143637 (E_RNA) where: Base-Base interactions energy: -160.528 where: short stacking energy: -70.834 Base-Backbone interact. energy: -0.217 local terms energy: -93.398017 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -19.167 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: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -132.289953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.289953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.289953 (E_RNA) where: Base-Base interactions energy: -42.404 where: short stacking energy: -38.146 Base-Backbone interact. energy: -0.009 local terms energy: -89.876621 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -11.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -114.343678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.343678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.343678 (E_RNA) where: Base-Base interactions energy: -46.287 where: short stacking energy: -34.149 Base-Backbone interact. energy: -0.351 local terms energy: -67.706338 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -0.281 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: 277 Temperature: 1.350000 Total energy: -119.117985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.117985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.117985 (E_RNA) where: Base-Base interactions energy: -48.984 where: short stacking energy: -37.244 Base-Backbone interact. energy: 1.282 local terms energy: -71.415457 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -2.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -390.794250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.794250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.794250 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -114.677 Base-Backbone interact. energy: -0.912 local terms energy: -124.556786 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -378.706134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.706134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.706134 (E_RNA) where: Base-Base interactions energy: -255.486 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.067 local terms energy: -123.153754 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -36.405 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: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -387.980343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.980343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.980343 (E_RNA) where: Base-Base interactions energy: -264.875 where: short stacking energy: -117.082 Base-Backbone interact. energy: -0.369 local terms energy: -122.736249 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -366.628344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.628344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.628344 (E_RNA) where: Base-Base interactions energy: -248.202 where: short stacking energy: -109.926 Base-Backbone interact. energy: 1.021 local terms energy: -119.447547 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -14.193 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: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -361.335632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.335632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.335632 (E_RNA) where: Base-Base interactions energy: -246.517 where: short stacking energy: -115.621 Base-Backbone interact. energy: -0.042 local terms energy: -114.776445 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -297.246871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.246871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.246871 (E_RNA) where: Base-Base interactions energy: -192.562 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.128 local terms energy: -104.556741 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -21.754 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: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -147.398177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.398177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.398177 (E_RNA) where: Base-Base interactions energy: -71.729 where: short stacking energy: -64.826 Base-Backbone interact. energy: 0.757 local terms energy: -76.426827 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -13.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -230.820891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.820891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.820891 (E_RNA) where: Base-Base interactions energy: -148.209 where: short stacking energy: -59.519 Base-Backbone interact. energy: 2.721 local terms energy: -85.332737 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -107.708007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.708007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.708007 (E_RNA) where: Base-Base interactions energy: -40.193 where: short stacking energy: -31.636 Base-Backbone interact. energy: -1.340 local terms energy: -66.174620 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -8.630 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -115.897363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.897363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.897363 (E_RNA) where: Base-Base interactions energy: -48.166 where: short stacking energy: -43.128 Base-Backbone interact. energy: -0.586 local terms energy: -67.144843 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -9.644 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -7.169 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: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -392.057106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.057106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.057106 (E_RNA) where: Base-Base interactions energy: -266.817 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.659 local terms energy: -124.580576 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -372.114014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.114014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.114014 (E_RNA) where: Base-Base interactions energy: -250.542 where: short stacking energy: -113.152 Base-Backbone interact. energy: -0.002 local terms energy: -121.570589 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -30.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -392.761874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.761874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.761874 (E_RNA) where: Base-Base interactions energy: -264.059 where: short stacking energy: -119.541 Base-Backbone interact. energy: -0.001 local terms energy: -128.702745 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -368.187089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.187089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.187089 (E_RNA) where: Base-Base interactions energy: -248.443 where: short stacking energy: -113.732 Base-Backbone interact. energy: -0.026 local terms energy: -119.718539 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -361.236264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.236264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.236264 (E_RNA) where: Base-Base interactions energy: -256.568 where: short stacking energy: -115.244 Base-Backbone interact. energy: -0.201 local terms energy: -104.467705 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -275.479559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.479559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.479559 (E_RNA) where: Base-Base interactions energy: -192.935 where: short stacking energy: -71.892 Base-Backbone interact. energy: -0.193 local terms energy: -82.351213 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -144.330522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.330522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.330522 (E_RNA) where: Base-Base interactions energy: -66.402 where: short stacking energy: -59.179 Base-Backbone interact. energy: 0.281 local terms energy: -78.209261 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -10.360 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: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -254.063046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.063046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.063046 (E_RNA) where: Base-Base interactions energy: -163.062 where: short stacking energy: -72.008 Base-Backbone interact. energy: -0.085 local terms energy: -90.916576 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -17.227 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: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -118.447303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.447303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.447303 (E_RNA) where: Base-Base interactions energy: -50.065 where: short stacking energy: -39.599 Base-Backbone interact. energy: -0.268 local terms energy: -68.114040 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -106.675866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.675866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.675866 (E_RNA) where: Base-Base interactions energy: -46.660 where: short stacking energy: -30.363 Base-Backbone interact. energy: -1.284 local terms energy: -58.731728 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: 4.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -389.269541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.269541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.269541 (E_RNA) where: Base-Base interactions energy: -260.291 where: short stacking energy: -121.335 Base-Backbone interact. energy: -0.004 local terms energy: -128.974976 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -17.294 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: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -376.949969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.949969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.949969 (E_RNA) where: Base-Base interactions energy: -255.433 where: short stacking energy: -113.191 Base-Backbone interact. energy: -0.616 local terms energy: -120.900783 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.236 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -387.147545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.147545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.147545 (E_RNA) where: Base-Base interactions energy: -261.925 where: short stacking energy: -118.272 Base-Backbone interact. energy: -0.109 local terms energy: -125.113025 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -373.543281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.543281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.543281 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -107.460 Base-Backbone interact. energy: -1.214 local terms energy: -117.618092 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -357.186224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.186224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.186224 (E_RNA) where: Base-Base interactions energy: -253.362 where: short stacking energy: -109.127 Base-Backbone interact. energy: -0.019 local terms energy: -103.804680 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -272.066577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.066577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.066577 (E_RNA) where: Base-Base interactions energy: -171.027 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.663 local terms energy: -100.376420 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -278.397299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.397299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.397299 (E_RNA) where: Base-Base interactions energy: -182.529 where: short stacking energy: -88.782 Base-Backbone interact. energy: -1.680 local terms energy: -94.189104 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.832 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: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -127.899765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.899765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.899765 (E_RNA) where: Base-Base interactions energy: -44.212 where: short stacking energy: -30.503 Base-Backbone interact. energy: 0.468 local terms energy: -84.156110 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -17.734 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: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -119.356806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.356806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.356806 (E_RNA) where: Base-Base interactions energy: -45.101 where: short stacking energy: -40.733 Base-Backbone interact. energy: -0.332 local terms energy: -73.924492 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -6.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -93.719764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.719764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.719764 (E_RNA) where: Base-Base interactions energy: -34.247 where: short stacking energy: -30.003 Base-Backbone interact. energy: -0.596 local terms energy: -58.875967 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: 5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -391.967866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.967866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.967866 (E_RNA) where: Base-Base interactions energy: -266.351 where: short stacking energy: -119.492 Base-Backbone interact. energy: -0.240 local terms energy: -125.377125 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -389.256606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.256606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.256606 (E_RNA) where: Base-Base interactions energy: -263.122 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.000 local terms energy: -126.133871 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -375.010108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.010108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.010108 (E_RNA) where: Base-Base interactions energy: -256.648 where: short stacking energy: -120.780 Base-Backbone interact. energy: -0.584 local terms energy: -117.777876 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -36.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -366.845728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.845728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.845728 (E_RNA) where: Base-Base interactions energy: -251.799 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.920 local terms energy: -114.126692 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.395 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -323.125370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.125370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.125370 (E_RNA) where: Base-Base interactions energy: -217.729 where: short stacking energy: -88.633 Base-Backbone interact. energy: -0.308 local terms energy: -105.087894 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -27.876 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: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -246.908616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.908616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.908616 (E_RNA) where: Base-Base interactions energy: -168.781 where: short stacking energy: -67.570 Base-Backbone interact. energy: 0.028 local terms energy: -78.154905 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -12.455 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -289.614579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.614579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.614579 (E_RNA) where: Base-Base interactions energy: -192.058 where: short stacking energy: -81.305 Base-Backbone interact. energy: -1.067 local terms energy: -96.489901 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -124.149083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.149083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.149083 (E_RNA) where: Base-Base interactions energy: -47.698 where: short stacking energy: -29.425 Base-Backbone interact. energy: -0.192 local terms energy: -76.258834 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -119.295850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.295850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.295850 (E_RNA) where: Base-Base interactions energy: -53.007 where: short stacking energy: -44.516 Base-Backbone interact. energy: -0.216 local terms energy: -66.071942 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: 2.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -106.897249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.897249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.897249 (E_RNA) where: Base-Base interactions energy: -35.894 where: short stacking energy: -31.657 Base-Backbone interact. energy: -0.313 local terms energy: -70.690109 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -388.374843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.374843 (E_RNA) where: Base-Base interactions energy: -259.311 where: short stacking energy: -117.024 Base-Backbone interact. energy: -0.001 local terms energy: -129.062461 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -15.465 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -392.213636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.213636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.213636 (E_RNA) where: Base-Base interactions energy: -265.217 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.001 local terms energy: -126.995851 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -39.856 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -379.887260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.887260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.887260 (E_RNA) where: Base-Base interactions energy: -254.732 where: short stacking energy: -118.422 Base-Backbone interact. energy: -0.017 local terms energy: -125.137449 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -368.915110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.915110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.915110 (E_RNA) where: Base-Base interactions energy: -255.499 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.086 local terms energy: -113.330851 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -323.310580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.310580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.310580 (E_RNA) where: Base-Base interactions energy: -221.817 where: short stacking energy: -96.444 Base-Backbone interact. energy: -0.254 local terms energy: -101.239138 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -271.584679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.584679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.584679 (E_RNA) where: Base-Base interactions energy: -164.363 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.405 local terms energy: -106.817383 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -20.981 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: 282 Temperature: 1.200000 Total energy: -318.600575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.600575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.600575 (E_RNA) where: Base-Base interactions energy: -215.683 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.625 local terms energy: -102.292253 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -121.045452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.045452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.045452 (E_RNA) where: Base-Base interactions energy: -53.299 where: short stacking energy: -37.308 Base-Backbone interact. energy: 0.792 local terms energy: -68.538723 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -10.376 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: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -116.306733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.306733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.306733 (E_RNA) where: Base-Base interactions energy: -44.186 where: short stacking energy: -31.183 Base-Backbone interact. energy: -0.878 local terms energy: -71.242856 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -103.567820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.567820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.567820 (E_RNA) where: Base-Base interactions energy: -32.297 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.276 local terms energy: -70.995033 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -395.630247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.630247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.630247 (E_RNA) where: Base-Base interactions energy: -267.385 where: short stacking energy: -124.275 Base-Backbone interact. energy: 1.915 local terms energy: -130.160423 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -19.017 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -384.253306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.253306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.253306 (E_RNA) where: Base-Base interactions energy: -262.069 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.105 local terms energy: -122.078509 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -384.054709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.054709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.054709 (E_RNA) where: Base-Base interactions energy: -267.213 where: short stacking energy: -118.762 Base-Backbone interact. energy: -0.004 local terms energy: -116.837787 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -365.094406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.094406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.094406 (E_RNA) where: Base-Base interactions energy: -242.259 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.788 local terms energy: -122.046964 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -339.901848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.901848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.901848 (E_RNA) where: Base-Base interactions energy: -234.035 where: short stacking energy: -106.354 Base-Backbone interact. energy: -0.071 local terms energy: -105.795819 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -329.802771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.802771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.802771 (E_RNA) where: Base-Base interactions energy: -220.272 where: short stacking energy: -89.725 Base-Backbone interact. energy: -0.326 local terms energy: -109.204783 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -254.585511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.585511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.585511 (E_RNA) where: Base-Base interactions energy: -157.822 where: short stacking energy: -77.161 Base-Backbone interact. energy: -0.195 local terms energy: -96.568073 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -16.598 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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -118.149875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.149875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.149875 (E_RNA) where: Base-Base interactions energy: -41.626 where: short stacking energy: -37.327 Base-Backbone interact. energy: -1.372 local terms energy: -75.152683 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: 3.592 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: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -118.253609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.253609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.253609 (E_RNA) where: Base-Base interactions energy: -42.846 where: short stacking energy: -34.789 Base-Backbone interact. energy: 0.552 local terms energy: -75.958990 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -109.033901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.033901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.033901 (E_RNA) where: Base-Base interactions energy: -37.045 where: short stacking energy: -31.237 Base-Backbone interact. energy: -0.183 local terms energy: -71.805775 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -12.230 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: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -390.566780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.566780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.566780 (E_RNA) where: Base-Base interactions energy: -266.450 where: short stacking energy: -124.695 Base-Backbone interact. energy: -0.707 local terms energy: -123.410365 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -33.502 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: 284 Temperature: 0.950000 Total energy: -388.714168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.714168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.714168 (E_RNA) where: Base-Base interactions energy: -265.843 where: short stacking energy: -122.712 Base-Backbone interact. energy: -0.721 local terms energy: -122.150504 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -38.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -375.469058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.469058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.469058 (E_RNA) where: Base-Base interactions energy: -259.959 where: short stacking energy: -109.049 Base-Backbone interact. energy: -0.093 local terms energy: -115.417094 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -30.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -373.113732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.113732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.113732 (E_RNA) where: Base-Base interactions energy: -252.342 where: short stacking energy: -114.430 Base-Backbone interact. energy: -0.162 local terms energy: -120.609856 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -13.274 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: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -354.682234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.682234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.682234 (E_RNA) where: Base-Base interactions energy: -240.829 where: short stacking energy: -113.434 Base-Backbone interact. energy: -0.003 local terms energy: -113.850429 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -320.536171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.536171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.536171 (E_RNA) where: Base-Base interactions energy: -220.622 where: short stacking energy: -87.852 Base-Backbone interact. energy: -0.970 local terms energy: -98.944132 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -280.355342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.355342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.355342 (E_RNA) where: Base-Base interactions energy: -193.293 where: short stacking energy: -83.042 Base-Backbone interact. energy: -0.924 local terms energy: -86.138619 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -111.796352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.796352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.796352 (E_RNA) where: Base-Base interactions energy: -33.712 where: short stacking energy: -31.619 Base-Backbone interact. energy: -0.580 local terms energy: -77.504275 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -101.790544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.790544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.790544 (E_RNA) where: Base-Base interactions energy: -42.708 where: short stacking energy: -36.284 Base-Backbone interact. energy: -0.529 local terms energy: -58.554123 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -108.680525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.680525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.680525 (E_RNA) where: Base-Base interactions energy: -46.789 where: short stacking energy: -31.956 Base-Backbone interact. energy: 3.551 local terms energy: -65.442852 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -0.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -404.112469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.112469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.112469 (E_RNA) where: Base-Base interactions energy: -273.751 where: short stacking energy: -129.601 Base-Backbone interact. energy: -0.311 local terms energy: -130.049891 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -397.016886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.016886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.016886 (E_RNA) where: Base-Base interactions energy: -274.273 where: short stacking energy: -127.111 Base-Backbone interact. energy: -0.456 local terms energy: -122.288202 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -34.480 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: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -378.978770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.978770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.978770 (E_RNA) where: Base-Base interactions energy: -260.877 where: short stacking energy: -110.634 Base-Backbone interact. energy: -0.656 local terms energy: -117.445595 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -377.738160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.738160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.738160 (E_RNA) where: Base-Base interactions energy: -259.459 where: short stacking energy: -122.594 Base-Backbone interact. energy: -0.084 local terms energy: -118.194690 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -35.495 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -362.697766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.697766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.697766 (E_RNA) where: Base-Base interactions energy: -249.052 where: short stacking energy: -105.262 Base-Backbone interact. energy: -0.080 local terms energy: -113.565527 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -295.988965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.988965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.988965 (E_RNA) where: Base-Base interactions energy: -199.627 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.616 local terms energy: -95.746504 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -317.075597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.075597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.075597 (E_RNA) where: Base-Base interactions energy: -216.237 where: short stacking energy: -87.655 Base-Backbone interact. energy: -0.398 local terms energy: -100.440164 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -18.254 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: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -123.938924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.938924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.938924 (E_RNA) where: Base-Base interactions energy: -37.169 where: short stacking energy: -37.169 Base-Backbone interact. energy: -0.126 local terms energy: -86.643625 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -11.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -119.048901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.048901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.048901 (E_RNA) where: Base-Base interactions energy: -40.008 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.184 local terms energy: -78.856878 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -8.829 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: 285 Temperature: 1.350000 Total energy: -115.132804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.132804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.132804 (E_RNA) where: Base-Base interactions energy: -35.882 where: short stacking energy: -35.982 Base-Backbone interact. energy: 0.819 local terms energy: -80.070070 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -12.028 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: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -394.268912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.268912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.268912 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -124.148 Base-Backbone interact. energy: -0.078 local terms energy: -128.373727 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -383.539571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.539571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.539571 (E_RNA) where: Base-Base interactions energy: -257.794 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.184 local terms energy: -125.561466 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -33.582 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -371.061881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.061881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.061881 (E_RNA) where: Base-Base interactions energy: -251.443 where: short stacking energy: -113.459 Base-Backbone interact. energy: -0.403 local terms energy: -119.216097 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -377.760571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.760571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.760571 (E_RNA) where: Base-Base interactions energy: -254.588 where: short stacking energy: -117.497 Base-Backbone interact. energy: -0.250 local terms energy: -122.921831 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -18.911 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -322.793010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.793010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.793010 (E_RNA) where: Base-Base interactions energy: -214.847 where: short stacking energy: -82.989 Base-Backbone interact. energy: -0.002 local terms energy: -107.943809 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -348.680355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.680355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.680355 (E_RNA) where: Base-Base interactions energy: -237.541 where: short stacking energy: -103.380 Base-Backbone interact. energy: 1.303 local terms energy: -112.442326 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -32.991 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: 286 Temperature: 1.200000 Total energy: -308.657588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.657588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.657588 (E_RNA) where: Base-Base interactions energy: -212.134 where: short stacking energy: -82.299 Base-Backbone interact. energy: -0.429 local terms energy: -96.093866 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -11.547 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: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -119.702793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.702793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.702793 (E_RNA) where: Base-Base interactions energy: -38.092 where: short stacking energy: -32.088 Base-Backbone interact. energy: 1.355 local terms energy: -82.965705 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -112.653000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.653000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.653000 (E_RNA) where: Base-Base interactions energy: -34.626 where: short stacking energy: -24.589 Base-Backbone interact. energy: 0.275 local terms energy: -78.302334 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -0.955 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: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -106.536163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.536163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.536163 (E_RNA) where: Base-Base interactions energy: -43.548 where: short stacking energy: -43.252 Base-Backbone interact. energy: -0.711 local terms energy: -62.277168 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -5.571 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -6.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -391.692649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.692649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.692649 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -126.528 Base-Backbone interact. energy: -0.022 local terms energy: -125.169344 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -388.781768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.781768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.781768 (E_RNA) where: Base-Base interactions energy: -263.983 where: short stacking energy: -120.950 Base-Backbone interact. energy: -0.108 local terms energy: -124.691232 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -35.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -379.515351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.515351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.515351 (E_RNA) where: Base-Base interactions energy: -256.817 where: short stacking energy: -112.984 Base-Backbone interact. energy: -0.028 local terms energy: -122.670713 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -32.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -345.693841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.693841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.693841 (E_RNA) where: Base-Base interactions energy: -228.664 where: short stacking energy: -88.444 Base-Backbone interact. energy: -0.046 local terms energy: -116.983218 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -369.741963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.741963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.741963 (E_RNA) where: Base-Base interactions energy: -254.590 where: short stacking energy: -109.436 Base-Backbone interact. energy: -0.493 local terms energy: -114.659154 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -357.445452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.445452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.445452 (E_RNA) where: Base-Base interactions energy: -244.999 where: short stacking energy: -100.386 Base-Backbone interact. energy: -0.671 local terms energy: -111.774854 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -31.282 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -309.156599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.156599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.156599 (E_RNA) where: Base-Base interactions energy: -218.510 where: short stacking energy: -85.270 Base-Backbone interact. energy: -0.175 local terms energy: -90.471195 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -120.565363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.565363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.565363 (E_RNA) where: Base-Base interactions energy: -51.043 where: short stacking energy: -51.043 Base-Backbone interact. energy: -0.487 local terms energy: -69.035188 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -114.205018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.205018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.205018 (E_RNA) where: Base-Base interactions energy: -39.309 where: short stacking energy: -24.991 Base-Backbone interact. energy: 0.363 local terms energy: -75.259641 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -15.730 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: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -108.694087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.694087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.694087 (E_RNA) where: Base-Base interactions energy: -30.464 where: short stacking energy: -23.724 Base-Backbone interact. energy: 0.470 local terms energy: -78.700574 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -5.327 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: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -381.776774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.776774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.776774 (E_RNA) where: Base-Base interactions energy: -267.075 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.030 local terms energy: -114.671916 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -16.411 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -384.083656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.083656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.083656 (E_RNA) where: Base-Base interactions energy: -259.838 where: short stacking energy: -123.913 Base-Backbone interact. energy: -0.039 local terms energy: -124.205798 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -37.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -376.257927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.257927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.257927 (E_RNA) where: Base-Base interactions energy: -250.182 where: short stacking energy: -111.837 Base-Backbone interact. energy: -0.139 local terms energy: -125.937753 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -35.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -348.970666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.970666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.970666 (E_RNA) where: Base-Base interactions energy: -238.889 where: short stacking energy: -103.666 Base-Backbone interact. energy: -1.853 local terms energy: -108.228611 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -358.901831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.901831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.901831 (E_RNA) where: Base-Base interactions energy: -248.270 where: short stacking energy: -103.546 Base-Backbone interact. energy: -0.359 local terms energy: -110.273291 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -31.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -331.628689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.628689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.628689 (E_RNA) where: Base-Base interactions energy: -223.468 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.271 local terms energy: -107.889832 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -307.546567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.546567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.546567 (E_RNA) where: Base-Base interactions energy: -205.407 where: short stacking energy: -72.526 Base-Backbone interact. energy: 2.898 local terms energy: -105.038007 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -21.783 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: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -142.656831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.656831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.656831 (E_RNA) where: Base-Base interactions energy: -65.205 where: short stacking energy: -36.284 Base-Backbone interact. energy: -1.782 local terms energy: -75.669486 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -6.803 tors. eta vs tors. theta energy: -2.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -136.451559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.451559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.451559 (E_RNA) where: Base-Base interactions energy: -56.540 where: short stacking energy: -35.318 Base-Backbone interact. energy: -0.305 local terms energy: -79.606786 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -116.590632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.590632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.590632 (E_RNA) where: Base-Base interactions energy: -34.152 where: short stacking energy: -22.793 Base-Backbone interact. energy: -0.150 local terms energy: -82.289182 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -392.135017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.135017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.135017 (E_RNA) where: Base-Base interactions energy: -264.452 where: short stacking energy: -115.360 Base-Backbone interact. energy: -0.916 local terms energy: -126.767314 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -389.495494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.495494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.495494 (E_RNA) where: Base-Base interactions energy: -257.920 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.010 local terms energy: -131.565824 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -38.645 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: 3, replica: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -382.056170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.056170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.056170 (E_RNA) where: Base-Base interactions energy: -257.941 where: short stacking energy: -120.586 Base-Backbone interact. energy: -2.251 local terms energy: -121.864731 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -366.496512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.496512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.496512 (E_RNA) where: Base-Base interactions energy: -261.846 where: short stacking energy: -116.133 Base-Backbone interact. energy: -0.039 local terms energy: -104.611015 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -296.932671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.932671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.932671 (E_RNA) where: Base-Base interactions energy: -196.968 where: short stacking energy: -82.239 Base-Backbone interact. energy: -0.165 local terms energy: -99.799642 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -14.811 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: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -344.996182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.996182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.996182 (E_RNA) where: Base-Base interactions energy: -242.339 where: short stacking energy: -113.322 Base-Backbone interact. energy: -0.661 local terms energy: -101.996068 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -11.624 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: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -335.016394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.016394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.016394 (E_RNA) where: Base-Base interactions energy: -226.418 where: short stacking energy: -96.543 Base-Backbone interact. energy: -0.056 local terms energy: -108.542201 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -28.808 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: 8, replica: 4 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -207.731908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.731908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.731908 (E_RNA) where: Base-Base interactions energy: -129.758 where: short stacking energy: -49.456 Base-Backbone interact. energy: 1.153 local terms energy: -79.127259 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -118.032044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.032044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.032044 (E_RNA) where: Base-Base interactions energy: -41.180 where: short stacking energy: -35.350 Base-Backbone interact. energy: 1.165 local terms energy: -78.016425 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: 0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -115.698508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.698508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.698508 (E_RNA) where: Base-Base interactions energy: -36.591 where: short stacking energy: -33.734 Base-Backbone interact. energy: -0.054 local terms energy: -79.053512 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -399.721593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.721593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.721593 (E_RNA) where: Base-Base interactions energy: -270.361 where: short stacking energy: -122.040 Base-Backbone interact. energy: -0.407 local terms energy: -128.953205 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -375.971089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.971089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.971089 (E_RNA) where: Base-Base interactions energy: -252.492 where: short stacking energy: -106.715 Base-Backbone interact. energy: -0.005 local terms energy: -123.474585 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -372.812643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.812643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.812643 (E_RNA) where: Base-Base interactions energy: -256.529 where: short stacking energy: -117.103 Base-Backbone interact. energy: -0.112 local terms energy: -116.171621 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -370.357945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.357945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.357945 (E_RNA) where: Base-Base interactions energy: -248.521 where: short stacking energy: -111.362 Base-Backbone interact. energy: 0.792 local terms energy: -122.628387 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -363.369790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.369790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.369790 (E_RNA) where: Base-Base interactions energy: -251.897 where: short stacking energy: -108.248 Base-Backbone interact. energy: -0.006 local terms energy: -111.466668 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -299.572805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.572805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.572805 (E_RNA) where: Base-Base interactions energy: -191.965 where: short stacking energy: -87.697 Base-Backbone interact. energy: -0.006 local terms energy: -107.601998 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -28.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -303.259724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.259724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.259724 (E_RNA) where: Base-Base interactions energy: -202.213 where: short stacking energy: -88.835 Base-Backbone interact. energy: -0.140 local terms energy: -100.907561 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -25.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -221.490493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.490493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.490493 (E_RNA) where: Base-Base interactions energy: -138.486 where: short stacking energy: -62.630 Base-Backbone interact. energy: -0.486 local terms energy: -82.518836 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -16.707 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -118.550255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.550255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.550255 (E_RNA) where: Base-Base interactions energy: -49.319 where: short stacking energy: -45.498 Base-Backbone interact. energy: -0.186 local terms energy: -69.045473 where: bonds (distance) C4'-P energy: -13.947 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -111.810994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.810994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.810994 (E_RNA) where: Base-Base interactions energy: -51.590 where: short stacking energy: -23.199 Base-Backbone interact. energy: -1.168 local terms energy: -59.052941 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -392.190982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.190982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.190982 (E_RNA) where: Base-Base interactions energy: -266.966 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.015 local terms energy: -125.210891 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -375.601433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.601433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.601433 (E_RNA) where: Base-Base interactions energy: -256.840 where: short stacking energy: -114.135 Base-Backbone interact. energy: -0.551 local terms energy: -118.210003 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -378.586525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.586525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.586525 (E_RNA) where: Base-Base interactions energy: -261.388 where: short stacking energy: -123.333 Base-Backbone interact. energy: -0.534 local terms energy: -116.664890 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -357.125613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.125613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.125613 (E_RNA) where: Base-Base interactions energy: -236.433 where: short stacking energy: -102.763 Base-Backbone interact. energy: -0.471 local terms energy: -120.221303 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -368.452250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.452250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.452250 (E_RNA) where: Base-Base interactions energy: -247.716 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.012 local terms energy: -120.724012 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -328.910517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.910517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.910517 (E_RNA) where: Base-Base interactions energy: -223.206 where: short stacking energy: -93.233 Base-Backbone interact. energy: -0.059 local terms energy: -105.645067 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -299.606432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.606432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.606432 (E_RNA) where: Base-Base interactions energy: -203.091 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.170 local terms energy: -96.345256 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -26.268 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: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -225.004409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.004409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.004409 (E_RNA) where: Base-Base interactions energy: -139.176 where: short stacking energy: -70.339 Base-Backbone interact. energy: 2.305 local terms energy: -88.133026 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -119.560047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.560047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.560047 (E_RNA) where: Base-Base interactions energy: -45.269 where: short stacking energy: -27.637 Base-Backbone interact. energy: -0.193 local terms energy: -74.097997 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: 3.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -115.325440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.325440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.325440 (E_RNA) where: Base-Base interactions energy: -45.625 where: short stacking energy: -36.662 Base-Backbone interact. energy: -0.313 local terms energy: -69.387067 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -8.898 tors. eta vs tors. theta energy: 1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -387.437739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.437739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.437739 (E_RNA) where: Base-Base interactions energy: -261.080 where: short stacking energy: -114.518 Base-Backbone interact. energy: 0.394 local terms energy: -126.752226 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -34.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -378.585947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.585947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.585947 (E_RNA) where: Base-Base interactions energy: -256.625 where: short stacking energy: -113.116 Base-Backbone interact. energy: -0.021 local terms energy: -121.939711 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -351.840346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.840346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.840346 (E_RNA) where: Base-Base interactions energy: -239.557 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.003 local terms energy: -112.280315 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -17.551 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: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -370.030870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.030870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.030870 (E_RNA) where: Base-Base interactions energy: -250.421 where: short stacking energy: -108.350 Base-Backbone interact. energy: -0.360 local terms energy: -119.249208 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -328.716656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.716656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.716656 (E_RNA) where: Base-Base interactions energy: -216.922 where: short stacking energy: -101.109 Base-Backbone interact. energy: -0.092 local terms energy: -111.703273 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -30.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -343.405046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.405046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.405046 (E_RNA) where: Base-Base interactions energy: -240.908 where: short stacking energy: -104.165 Base-Backbone interact. energy: -0.068 local terms energy: -102.429379 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -14.746 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: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -252.673077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.673077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.673077 (E_RNA) where: Base-Base interactions energy: -163.058 where: short stacking energy: -72.899 Base-Backbone interact. energy: -0.287 local terms energy: -89.328650 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -18.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -220.907645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.907645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.907645 (E_RNA) where: Base-Base interactions energy: -137.707 where: short stacking energy: -61.261 Base-Backbone interact. energy: -0.008 local terms energy: -83.193263 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -13.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -110.131161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.131161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.131161 (E_RNA) where: Base-Base interactions energy: -43.477 where: short stacking energy: -31.861 Base-Backbone interact. energy: 0.994 local terms energy: -67.648071 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: 3.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -127.100403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.100403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.100403 (E_RNA) where: Base-Base interactions energy: -54.521 where: short stacking energy: -43.703 Base-Backbone interact. energy: -0.338 local terms energy: -72.241312 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -396.480849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.480849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.480849 (E_RNA) where: Base-Base interactions energy: -273.941 where: short stacking energy: -123.269 Base-Backbone interact. energy: 2.075 local terms energy: -124.615142 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -388.374014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.374014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.374014 (E_RNA) where: Base-Base interactions energy: -267.839 where: short stacking energy: -116.460 Base-Backbone interact. energy: -0.229 local terms energy: -120.306599 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -352.425441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.425441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.425441 (E_RNA) where: Base-Base interactions energy: -235.963 where: short stacking energy: -105.388 Base-Backbone interact. energy: -0.478 local terms energy: -115.985341 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -29.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -376.615351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.615351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.615351 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -117.692 Base-Backbone interact. energy: -0.413 local terms energy: -120.418689 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -330.941300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.941300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.941300 (E_RNA) where: Base-Base interactions energy: -229.948 where: short stacking energy: -91.787 Base-Backbone interact. energy: 0.184 local terms energy: -101.176774 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -20.153 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -286.260605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.260605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.260605 (E_RNA) where: Base-Base interactions energy: -173.799 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.059 local terms energy: -112.403476 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -25.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -349.228632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.228632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.228632 (E_RNA) where: Base-Base interactions energy: -236.222 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.107 local terms energy: -112.899594 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -214.566575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.566575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.566575 (E_RNA) where: Base-Base interactions energy: -133.787 where: short stacking energy: -48.238 Base-Backbone interact. energy: -0.212 local terms energy: -80.567931 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -7.744 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: 293 Temperature: 1.300000 Total energy: -114.879435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.879435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.879435 (E_RNA) where: Base-Base interactions energy: -50.820 where: short stacking energy: -37.317 Base-Backbone interact. energy: -0.462 local terms energy: -63.596599 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -128.926875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.926875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.926875 (E_RNA) where: Base-Base interactions energy: -61.448 where: short stacking energy: -47.095 Base-Backbone interact. energy: 0.924 local terms energy: -68.403689 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -401.013158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.013158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.013158 (E_RNA) where: Base-Base interactions energy: -281.645 where: short stacking energy: -127.894 Base-Backbone interact. energy: -0.001 local terms energy: -119.367634 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -18.002 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: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -381.941805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.941805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.941805 (E_RNA) where: Base-Base interactions energy: -259.894 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.518 local terms energy: -121.529939 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -18.271 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: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -370.539036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.539036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.539036 (E_RNA) where: Base-Base interactions energy: -251.176 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.328 local terms energy: -119.035444 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -36.041 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: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -349.605717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.605717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.605717 (E_RNA) where: Base-Base interactions energy: -235.606 where: short stacking energy: -100.906 Base-Backbone interact. energy: 0.442 local terms energy: -114.441530 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -323.754228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.754228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.754228 (E_RNA) where: Base-Base interactions energy: -225.631 where: short stacking energy: -92.349 Base-Backbone interact. energy: -0.312 local terms energy: -97.811373 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -23.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -301.518609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.518609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.518609 (E_RNA) where: Base-Base interactions energy: -195.506 where: short stacking energy: -81.973 Base-Backbone interact. energy: -0.440 local terms energy: -105.572919 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -302.117254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.117254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.117254 (E_RNA) where: Base-Base interactions energy: -207.542 where: short stacking energy: -88.797 Base-Backbone interact. energy: -0.120 local terms energy: -94.455093 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -25.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -220.923781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.923781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.923781 (E_RNA) where: Base-Base interactions energy: -134.207 where: short stacking energy: -61.126 Base-Backbone interact. energy: -0.194 local terms energy: -86.522897 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -12.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -131.028609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.028609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.028609 (E_RNA) where: Base-Base interactions energy: -60.060 where: short stacking energy: -45.928 Base-Backbone interact. energy: -0.717 local terms energy: -70.252158 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -102.413487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.413487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.413487 (E_RNA) where: Base-Base interactions energy: -30.369 where: short stacking energy: -28.523 Base-Backbone interact. energy: -0.141 local terms energy: -71.902957 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -10.884 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -393.958681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.958681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.958681 (E_RNA) where: Base-Base interactions energy: -264.662 where: short stacking energy: -121.758 Base-Backbone interact. energy: -0.577 local terms energy: -128.719586 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -20.094 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: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -380.933692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.933692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.933692 (E_RNA) where: Base-Base interactions energy: -257.409 where: short stacking energy: -109.932 Base-Backbone interact. energy: -0.300 local terms energy: -123.224426 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -367.259341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.259341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.259341 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.158 local terms energy: -119.839821 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -353.096667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.096667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.096667 (E_RNA) where: Base-Base interactions energy: -230.496 where: short stacking energy: -103.864 Base-Backbone interact. energy: -0.307 local terms energy: -122.293161 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -19.710 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: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -347.200911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.200911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.200911 (E_RNA) where: Base-Base interactions energy: -237.455 where: short stacking energy: -103.298 Base-Backbone interact. energy: -0.317 local terms energy: -109.428356 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -29.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -313.209411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.209411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.209411 (E_RNA) where: Base-Base interactions energy: -199.271 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.862 local terms energy: -113.075909 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -23.507 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: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -288.797881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.797881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.797881 (E_RNA) where: Base-Base interactions energy: -185.578 where: short stacking energy: -77.995 Base-Backbone interact. energy: 0.054 local terms energy: -103.273847 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -222.715136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.715136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.715136 (E_RNA) where: Base-Base interactions energy: -136.738 where: short stacking energy: -59.971 Base-Backbone interact. energy: 0.319 local terms energy: -86.295893 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -18.124 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -123.986538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.986538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.986538 (E_RNA) where: Base-Base interactions energy: -43.701 where: short stacking energy: -22.313 Base-Backbone interact. energy: 0.371 local terms energy: -80.656356 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -109.838695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.838695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.838695 (E_RNA) where: Base-Base interactions energy: -44.372 where: short stacking energy: -40.328 Base-Backbone interact. energy: -0.128 local terms energy: -65.338766 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -9.983 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -399.408445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.408445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.408445 (E_RNA) where: Base-Base interactions energy: -264.108 where: short stacking energy: -120.754 Base-Backbone interact. energy: -0.006 local terms energy: -135.295103 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -388.472977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.472977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.472977 (E_RNA) where: Base-Base interactions energy: -258.248 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.010 local terms energy: -130.215333 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -359.892171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.892171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.892171 (E_RNA) where: Base-Base interactions energy: -247.743 where: short stacking energy: -94.662 Base-Backbone interact. energy: -0.023 local terms energy: -112.125698 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -29.065 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: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -363.804777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.804777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.804777 (E_RNA) where: Base-Base interactions energy: -246.631 where: short stacking energy: -110.274 Base-Backbone interact. energy: 0.507 local terms energy: -117.681392 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -353.344885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.344885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.344885 (E_RNA) where: Base-Base interactions energy: -245.645 where: short stacking energy: -107.507 Base-Backbone interact. energy: -0.075 local terms energy: -107.624865 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -286.827852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.827852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.827852 (E_RNA) where: Base-Base interactions energy: -187.142 where: short stacking energy: -76.312 Base-Backbone interact. energy: -0.027 local terms energy: -99.658475 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -284.797473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.797473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.797473 (E_RNA) where: Base-Base interactions energy: -195.296 where: short stacking energy: -79.426 Base-Backbone interact. energy: -0.047 local terms energy: -89.454749 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -19.479 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: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -255.037116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.037116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.037116 (E_RNA) where: Base-Base interactions energy: -166.295 where: short stacking energy: -71.727 Base-Backbone interact. energy: -0.159 local terms energy: -88.582628 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -12.064 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: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -124.901362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.901362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.901362 (E_RNA) where: Base-Base interactions energy: -54.182 where: short stacking energy: -54.182 Base-Backbone interact. energy: 0.298 local terms energy: -71.016903 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -107.760401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.760401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.760401 (E_RNA) where: Base-Base interactions energy: -44.349 where: short stacking energy: -28.165 Base-Backbone interact. energy: -1.935 local terms energy: -61.475884 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: 5.076 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: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -390.356119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.356119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.356119 (E_RNA) where: Base-Base interactions energy: -271.998 where: short stacking energy: -120.860 Base-Backbone interact. energy: -0.651 local terms energy: -117.707419 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -30.907 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -378.629834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.629834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.629834 (E_RNA) where: Base-Base interactions energy: -258.945 where: short stacking energy: -103.140 Base-Backbone interact. energy: -0.123 local terms energy: -119.561772 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -31.227 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: 297 Temperature: 1.000000 Total energy: -389.114051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.114051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.114051 (E_RNA) where: Base-Base interactions energy: -269.731 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.424 local terms energy: -118.958936 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -39.065 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -373.526075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.526075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.526075 (E_RNA) where: Base-Base interactions energy: -246.938 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.006 local terms energy: -126.582238 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -362.272338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.272338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.272338 (E_RNA) where: Base-Base interactions energy: -243.191 where: short stacking energy: -114.987 Base-Backbone interact. energy: -0.003 local terms energy: -119.078335 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -281.276860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.276860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.276860 (E_RNA) where: Base-Base interactions energy: -188.989 where: short stacking energy: -78.424 Base-Backbone interact. energy: 0.972 local terms energy: -93.259922 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -274.750988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.750988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.750988 (E_RNA) where: Base-Base interactions energy: -180.523 where: short stacking energy: -64.672 Base-Backbone interact. energy: -0.162 local terms energy: -94.065399 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -16.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -270.968942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.968942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.968942 (E_RNA) where: Base-Base interactions energy: -184.232 where: short stacking energy: -69.663 Base-Backbone interact. energy: -1.699 local terms energy: -85.037482 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -17.303 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -121.774392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.774392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.774392 (E_RNA) where: Base-Base interactions energy: -44.165 where: short stacking energy: -41.043 Base-Backbone interact. energy: -0.192 local terms energy: -77.417766 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -106.529188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.529188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.529188 (E_RNA) where: Base-Base interactions energy: -40.082 where: short stacking energy: -8.972 Base-Backbone interact. energy: -0.734 local terms energy: -65.713492 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: 5.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -395.836860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.836860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.836860 (E_RNA) where: Base-Base interactions energy: -277.322 where: short stacking energy: -123.227 Base-Backbone interact. energy: -0.011 local terms energy: -118.503866 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -355.703781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.703781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.703781 (E_RNA) where: Base-Base interactions energy: -238.643 where: short stacking energy: -101.866 Base-Backbone interact. energy: -0.149 local terms energy: -116.912373 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -18.662 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: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -376.494877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.494877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.494877 (E_RNA) where: Base-Base interactions energy: -262.127 where: short stacking energy: -117.141 Base-Backbone interact. energy: -0.498 local terms energy: -113.869706 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -24.324 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -371.957390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.957390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.957390 (E_RNA) where: Base-Base interactions energy: -250.004 where: short stacking energy: -114.039 Base-Backbone interact. energy: 1.159 local terms energy: -123.112482 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -361.069724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.069724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.069724 (E_RNA) where: Base-Base interactions energy: -245.576 where: short stacking energy: -108.991 Base-Backbone interact. energy: -0.587 local terms energy: -114.906145 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -344.767472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.767472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.767472 (E_RNA) where: Base-Base interactions energy: -245.956 where: short stacking energy: -106.150 Base-Backbone interact. energy: 0.249 local terms energy: -99.060608 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -31.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -284.118272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.118272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.118272 (E_RNA) where: Base-Base interactions energy: -186.073 where: short stacking energy: -63.237 Base-Backbone interact. energy: -0.336 local terms energy: -97.709307 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -282.451514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.451514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.451514 (E_RNA) where: Base-Base interactions energy: -181.486 where: short stacking energy: -71.963 Base-Backbone interact. energy: 0.660 local terms energy: -101.626135 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -127.053975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.053975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.053975 (E_RNA) where: Base-Base interactions energy: -56.866 where: short stacking energy: -39.132 Base-Backbone interact. energy: -0.446 local terms energy: -69.741954 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -114.512912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.512912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.512912 (E_RNA) where: Base-Base interactions energy: -28.877 where: short stacking energy: -28.398 Base-Backbone interact. energy: 1.187 local terms energy: -86.822660 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -9.694 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: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -391.504084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.504084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.504084 (E_RNA) where: Base-Base interactions energy: -267.558 where: short stacking energy: -120.923 Base-Backbone interact. energy: 0.098 local terms energy: -124.044019 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -389.908897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.908897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.908897 (E_RNA) where: Base-Base interactions energy: -259.985 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.032 local terms energy: -129.892768 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -348.763208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.763208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.763208 (E_RNA) where: Base-Base interactions energy: -238.459 where: short stacking energy: -105.548 Base-Backbone interact. energy: 0.054 local terms energy: -110.358407 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -12.899 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: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -366.354989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.354989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.354989 (E_RNA) where: Base-Base interactions energy: -247.698 where: short stacking energy: -110.086 Base-Backbone interact. energy: -0.522 local terms energy: -118.135347 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -360.697772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.697772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.697772 (E_RNA) where: Base-Base interactions energy: -246.865 where: short stacking energy: -114.869 Base-Backbone interact. energy: -0.004 local terms energy: -113.828582 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -340.060281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.060281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.060281 (E_RNA) where: Base-Base interactions energy: -234.859 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.069 local terms energy: -105.132959 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -313.610651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.610651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.610651 (E_RNA) where: Base-Base interactions energy: -217.979 where: short stacking energy: -87.069 Base-Backbone interact. energy: -0.688 local terms energy: -94.943571 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -218.934156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.934156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.934156 (E_RNA) where: Base-Base interactions energy: -130.054 where: short stacking energy: -59.719 Base-Backbone interact. energy: -0.519 local terms energy: -88.361307 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -12.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -114.669525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.669525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.669525 (E_RNA) where: Base-Base interactions energy: -49.511 where: short stacking energy: -45.644 Base-Backbone interact. energy: -0.447 local terms energy: -64.711702 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: 0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -109.881985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.881985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.881985 (E_RNA) where: Base-Base interactions energy: -51.241 where: short stacking energy: -43.622 Base-Backbone interact. energy: 0.909 local terms energy: -59.549854 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: 0.263 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: 300 Temperature: 0.900000 Total energy: -391.031697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.031697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.031697 (E_RNA) where: Base-Base interactions energy: -269.569 where: short stacking energy: -125.100 Base-Backbone interact. energy: 0.024 local terms energy: -121.486536 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -385.091791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.091791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.091791 (E_RNA) where: Base-Base interactions energy: -260.744 where: short stacking energy: -112.198 Base-Backbone interact. energy: -0.754 local terms energy: -123.594356 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -33.806 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: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -372.594246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.594246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.594246 (E_RNA) where: Base-Base interactions energy: -255.497 where: short stacking energy: -114.915 Base-Backbone interact. energy: -0.854 local terms energy: -116.243731 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -341.273332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.273332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.273332 (E_RNA) where: Base-Base interactions energy: -230.080 where: short stacking energy: -90.727 Base-Backbone interact. energy: -0.041 local terms energy: -111.152397 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -24.919 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: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -367.540438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.540438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.540438 (E_RNA) where: Base-Base interactions energy: -247.753 where: short stacking energy: -109.812 Base-Backbone interact. energy: -1.456 local terms energy: -118.331965 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -34.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -342.323822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.323822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.323822 (E_RNA) where: Base-Base interactions energy: -243.832 where: short stacking energy: -112.675 Base-Backbone interact. energy: 0.696 local terms energy: -99.187430 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -17.716 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: 7, replica: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -315.412954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.412954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.412954 (E_RNA) where: Base-Base interactions energy: -209.939 where: short stacking energy: -89.495 Base-Backbone interact. energy: -0.065 local terms energy: -105.409324 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -222.048229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.048229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.048229 (E_RNA) where: Base-Base interactions energy: -137.823 where: short stacking energy: -62.492 Base-Backbone interact. energy: -0.209 local terms energy: -84.015621 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -11.219 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -115.415408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.415408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.415408 (E_RNA) where: Base-Base interactions energy: -45.272 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.820 local terms energy: -69.323264 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: 0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -109.517446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.517446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.517446 (E_RNA) where: Base-Base interactions energy: -43.252 where: short stacking energy: -23.434 Base-Backbone interact. energy: -0.320 local terms energy: -65.945408 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: 1.101 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: 301 Temperature: 0.900000 Total energy: -383.817346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.817346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.817346 (E_RNA) where: Base-Base interactions energy: -266.432 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.283 local terms energy: -117.101491 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -13.565 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: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -375.804319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.804319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.804319 (E_RNA) where: Base-Base interactions energy: -245.178 where: short stacking energy: -113.882 Base-Backbone interact. energy: -0.043 local terms energy: -130.582898 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -384.615134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.615134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.615134 (E_RNA) where: Base-Base interactions energy: -264.705 where: short stacking energy: -113.151 Base-Backbone interact. energy: -0.040 local terms energy: -119.869941 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -31.466 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: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -376.791927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.791927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.791927 (E_RNA) where: Base-Base interactions energy: -254.333 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.144 local terms energy: -122.314684 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -32.289 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: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -321.842111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.842111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.842111 (E_RNA) where: Base-Base interactions energy: -220.119 where: short stacking energy: -82.823 Base-Backbone interact. energy: -0.272 local terms energy: -101.451527 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -327.539010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.539010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.539010 (E_RNA) where: Base-Base interactions energy: -225.539 where: short stacking energy: -95.712 Base-Backbone interact. energy: 0.127 local terms energy: -102.126928 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -302.692009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.692009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.692009 (E_RNA) where: Base-Base interactions energy: -209.413 where: short stacking energy: -88.119 Base-Backbone interact. energy: -0.156 local terms energy: -93.122926 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -230.509118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.509118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.509118 (E_RNA) where: Base-Base interactions energy: -143.898 where: short stacking energy: -71.708 Base-Backbone interact. energy: -0.168 local terms energy: -86.442602 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -117.349325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.349325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.349325 (E_RNA) where: Base-Base interactions energy: -42.704 where: short stacking energy: -41.746 Base-Backbone interact. energy: 0.992 local terms energy: -75.637267 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -112.913986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.913986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.913986 (E_RNA) where: Base-Base interactions energy: -44.157 where: short stacking energy: -27.516 Base-Backbone interact. energy: -0.112 local terms energy: -68.644817 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: 3.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -392.539591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.539591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.539591 (E_RNA) where: Base-Base interactions energy: -265.084 where: short stacking energy: -121.233 Base-Backbone interact. energy: -0.001 local terms energy: -127.453700 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -375.374162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.374162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.374162 (E_RNA) where: Base-Base interactions energy: -251.642 where: short stacking energy: -110.807 Base-Backbone interact. energy: -0.179 local terms energy: -123.553643 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -16.979 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -368.697698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.697698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.697698 (E_RNA) where: Base-Base interactions energy: -247.990 where: short stacking energy: -107.772 Base-Backbone interact. energy: 1.122 local terms energy: -121.829106 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -376.095864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.095864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.095864 (E_RNA) where: Base-Base interactions energy: -245.008 where: short stacking energy: -105.278 Base-Backbone interact. energy: -0.018 local terms energy: -131.069349 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.364 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: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -319.647478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.647478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.647478 (E_RNA) where: Base-Base interactions energy: -217.844 where: short stacking energy: -98.670 Base-Backbone interact. energy: -0.089 local terms energy: -101.714502 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -26.442 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -316.185973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.185973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.185973 (E_RNA) where: Base-Base interactions energy: -220.216 where: short stacking energy: -85.961 Base-Backbone interact. energy: -0.504 local terms energy: -95.465756 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -23.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -313.924946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.924946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.924946 (E_RNA) where: Base-Base interactions energy: -215.783 where: short stacking energy: -89.088 Base-Backbone interact. energy: 0.029 local terms energy: -98.171111 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -23.370 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: 302 Temperature: 1.250000 Total energy: -227.437231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.437231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.437231 (E_RNA) where: Base-Base interactions energy: -144.044 where: short stacking energy: -67.932 Base-Backbone interact. energy: -0.316 local terms energy: -83.078027 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -17.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -103.584483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.584483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.584483 (E_RNA) where: Base-Base interactions energy: -38.799 where: short stacking energy: -27.209 Base-Backbone interact. energy: -0.280 local terms energy: -64.505650 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: 5.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -105.200026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.200026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.200026 (E_RNA) where: Base-Base interactions energy: -47.073 where: short stacking energy: -37.926 Base-Backbone interact. energy: -0.403 local terms energy: -57.723575 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: 0.231 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: 1, replica: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -386.600874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.600874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.600874 (E_RNA) where: Base-Base interactions energy: -267.060 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.023 local terms energy: -119.517976 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -37.181 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: 303 Temperature: 0.950000 Total energy: -386.745032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.745032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.745032 (E_RNA) where: Base-Base interactions energy: -268.218 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.658 local terms energy: -117.868580 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -367.715816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.715816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.715816 (E_RNA) where: Base-Base interactions energy: -252.538 where: short stacking energy: -110.572 Base-Backbone interact. energy: -0.070 local terms energy: -115.107589 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -28.417 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: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -369.376249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.376249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.376249 (E_RNA) where: Base-Base interactions energy: -251.624 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.001 local terms energy: -117.751543 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -16.710 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: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -331.153231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.153231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.153231 (E_RNA) where: Base-Base interactions energy: -218.551 where: short stacking energy: -101.351 Base-Backbone interact. energy: -0.125 local terms energy: -112.477383 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -32.296 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -320.819088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.819088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.819088 (E_RNA) where: Base-Base interactions energy: -219.820 where: short stacking energy: -91.872 Base-Backbone interact. energy: -0.705 local terms energy: -100.294001 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -25.154 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: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -312.909416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.909416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.909416 (E_RNA) where: Base-Base interactions energy: -222.514 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.166 local terms energy: -90.230172 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -14.977 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: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -211.392463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.392463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.392463 (E_RNA) where: Base-Base interactions energy: -119.573 where: short stacking energy: -61.594 Base-Backbone interact. energy: -0.120 local terms energy: -91.699210 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -110.983693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.983693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.983693 (E_RNA) where: Base-Base interactions energy: -37.940 where: short stacking energy: -25.984 Base-Backbone interact. energy: -0.521 local terms energy: -72.523465 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: 0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -109.198484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.198484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.198484 (E_RNA) where: Base-Base interactions energy: -39.811 where: short stacking energy: -29.647 Base-Backbone interact. energy: -0.163 local terms energy: -69.225428 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: 1.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -391.023055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.023055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.023055 (E_RNA) where: Base-Base interactions energy: -265.080 where: short stacking energy: -115.551 Base-Backbone interact. energy: -0.413 local terms energy: -125.529831 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -18.037 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -380.584482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.584482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.584482 (E_RNA) where: Base-Base interactions energy: -254.662 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.303 local terms energy: -125.619930 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -379.790848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.790848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.790848 (E_RNA) where: Base-Base interactions energy: -258.226 where: short stacking energy: -111.961 Base-Backbone interact. energy: -0.003 local terms energy: -121.561895 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.497 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: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -369.136176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.136176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.136176 (E_RNA) where: Base-Base interactions energy: -256.344 where: short stacking energy: -107.985 Base-Backbone interact. energy: -0.012 local terms energy: -112.779800 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.778 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: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -340.536135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.536135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.536135 (E_RNA) where: Base-Base interactions energy: -224.828 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.012 local terms energy: -115.696960 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -29.503 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: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -315.227086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.227086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.227086 (E_RNA) where: Base-Base interactions energy: -212.961 where: short stacking energy: -99.018 Base-Backbone interact. energy: -0.403 local terms energy: -101.863362 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -305.179098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.179098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.179098 (E_RNA) where: Base-Base interactions energy: -197.505 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.178 local terms energy: -107.495798 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -227.847124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.847124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.847124 (E_RNA) where: Base-Base interactions energy: -141.310 where: short stacking energy: -57.027 Base-Backbone interact. energy: -0.250 local terms energy: -86.286522 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -140.002358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.002358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.002358 (E_RNA) where: Base-Base interactions energy: -66.706 where: short stacking energy: -52.092 Base-Backbone interact. energy: -0.229 local terms energy: -73.067420 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -12.369 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: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -100.505336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.505336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.505336 (E_RNA) where: Base-Base interactions energy: -39.592 where: short stacking energy: -38.353 Base-Backbone interact. energy: -0.569 local terms energy: -60.345095 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -393.382540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.382540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.382540 (E_RNA) where: Base-Base interactions energy: -258.700 where: short stacking energy: -119.488 Base-Backbone interact. energy: -1.061 local terms energy: -133.622348 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -389.302442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.302442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.302442 (E_RNA) where: Base-Base interactions energy: -261.516 where: short stacking energy: -115.275 Base-Backbone interact. energy: -0.635 local terms energy: -127.151231 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -367.497919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.497919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.497919 (E_RNA) where: Base-Base interactions energy: -245.086 where: short stacking energy: -113.595 Base-Backbone interact. energy: -0.106 local terms energy: -122.305918 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -36.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -360.588814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.588814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.588814 (E_RNA) where: Base-Base interactions energy: -247.111 where: short stacking energy: -103.653 Base-Backbone interact. energy: -0.406 local terms energy: -113.072282 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -31.041 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -320.082618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.082618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.082618 (E_RNA) where: Base-Base interactions energy: -216.813 where: short stacking energy: -95.291 Base-Backbone interact. energy: -1.230 local terms energy: -102.039157 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -28.622 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -312.583340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.583340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.583340 (E_RNA) where: Base-Base interactions energy: -208.796 where: short stacking energy: -93.477 Base-Backbone interact. energy: -0.266 local terms energy: -103.521645 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -318.131931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.131931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.131931 (E_RNA) where: Base-Base interactions energy: -218.042 where: short stacking energy: -96.068 Base-Backbone interact. energy: -0.097 local terms energy: -99.992598 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -23.547 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: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -253.204329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.204329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.204329 (E_RNA) where: Base-Base interactions energy: -158.048 where: short stacking energy: -66.296 Base-Backbone interact. energy: 0.487 local terms energy: -95.643731 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -17.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -108.109603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.109603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.109603 (E_RNA) where: Base-Base interactions energy: -37.692 where: short stacking energy: -34.705 Base-Backbone interact. energy: 0.310 local terms energy: -70.727492 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: 1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -153.012162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.012162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.012162 (E_RNA) where: Base-Base interactions energy: -83.876 where: short stacking energy: -48.762 Base-Backbone interact. energy: -0.511 local terms energy: -68.625601 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -396.897026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.897026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.897026 (E_RNA) where: Base-Base interactions energy: -273.765 where: short stacking energy: -122.985 Base-Backbone interact. energy: -0.010 local terms energy: -123.122930 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -379.668721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.668721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.668721 (E_RNA) where: Base-Base interactions energy: -250.852 where: short stacking energy: -118.712 Base-Backbone interact. energy: -1.218 local terms energy: -127.598547 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -381.877567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.877567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.877567 (E_RNA) where: Base-Base interactions energy: -258.825 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.576 local terms energy: -122.476222 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -373.589723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.589723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.589723 (E_RNA) where: Base-Base interactions energy: -250.134 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.010 local terms energy: -123.445118 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -332.562874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.562874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.562874 (E_RNA) where: Base-Base interactions energy: -218.935 where: short stacking energy: -100.971 Base-Backbone interact. energy: -0.015 local terms energy: -113.613006 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -29.456 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: 306 Temperature: 1.150000 Total energy: -328.031357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.031357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.031357 (E_RNA) where: Base-Base interactions energy: -217.989 where: short stacking energy: -97.298 Base-Backbone interact. energy: -0.033 local terms energy: -110.009037 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -14.150 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: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -310.805681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.805681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.805681 (E_RNA) where: Base-Base interactions energy: -212.635 where: short stacking energy: -86.724 Base-Backbone interact. energy: -0.057 local terms energy: -98.114440 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -24.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -196.476273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.476273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.476273 (E_RNA) where: Base-Base interactions energy: -118.578 where: short stacking energy: -54.194 Base-Backbone interact. energy: -0.212 local terms energy: -77.686257 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -14.733 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -135.037342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.037342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.037342 (E_RNA) where: Base-Base interactions energy: -57.777 where: short stacking energy: -47.397 Base-Backbone interact. energy: -0.208 local terms energy: -77.052176 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -5.404 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: 306 Temperature: 1.350000 Total energy: -117.340920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.340920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.340920 (E_RNA) where: Base-Base interactions energy: -50.431 where: short stacking energy: -34.789 Base-Backbone interact. energy: -0.323 local terms energy: -66.587244 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -5.577 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: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -396.437649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.437649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.437649 (E_RNA) where: Base-Base interactions energy: -270.187 where: short stacking energy: -122.434 Base-Backbone interact. energy: -0.003 local terms energy: -126.248362 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -387.436428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.436428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.436428 (E_RNA) where: Base-Base interactions energy: -267.074 where: short stacking energy: -116.795 Base-Backbone interact. energy: -0.153 local terms energy: -120.208726 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -373.663053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.663053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.663053 (E_RNA) where: Base-Base interactions energy: -252.640 where: short stacking energy: -105.685 Base-Backbone interact. energy: -0.821 local terms energy: -120.201449 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -15.679 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: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -373.294801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.294801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.294801 (E_RNA) where: Base-Base interactions energy: -254.285 where: short stacking energy: -111.024 Base-Backbone interact. energy: -0.909 local terms energy: -118.100843 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -31.598 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: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -313.091162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.091162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.091162 (E_RNA) where: Base-Base interactions energy: -196.023 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.029 local terms energy: -117.039360 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -325.634491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.634491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.634491 (E_RNA) where: Base-Base interactions energy: -219.496 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.260 local terms energy: -105.878257 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -24.704 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: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -305.629875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.629875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.629875 (E_RNA) where: Base-Base interactions energy: -213.794 where: short stacking energy: -90.407 Base-Backbone interact. energy: -0.843 local terms energy: -90.992784 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -202.432351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.432351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.432351 (E_RNA) where: Base-Base interactions energy: -129.595 where: short stacking energy: -59.388 Base-Backbone interact. energy: -0.212 local terms energy: -72.625431 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -10.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -117.121570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.121570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.121570 (E_RNA) where: Base-Base interactions energy: -47.226 where: short stacking energy: -45.013 Base-Backbone interact. energy: -0.128 local terms energy: -69.767438 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -117.494926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.494926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.494926 (E_RNA) where: Base-Base interactions energy: -48.248 where: short stacking energy: -33.577 Base-Backbone interact. energy: -0.872 local terms energy: -68.375732 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: 3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -390.577584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.577584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.577584 (E_RNA) where: Base-Base interactions energy: -265.896 where: short stacking energy: -124.751 Base-Backbone interact. energy: -0.007 local terms energy: -124.673705 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -38.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -388.051130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.051130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.051130 (E_RNA) where: Base-Base interactions energy: -259.271 where: short stacking energy: -115.253 Base-Backbone interact. energy: -0.437 local terms energy: -128.342753 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -371.801853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.801853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.801853 (E_RNA) where: Base-Base interactions energy: -257.230 where: short stacking energy: -111.030 Base-Backbone interact. energy: -0.618 local terms energy: -113.954040 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -360.345795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.345795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.345795 (E_RNA) where: Base-Base interactions energy: -248.023 where: short stacking energy: -116.780 Base-Backbone interact. energy: 0.666 local terms energy: -112.988610 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -341.396637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.396637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.396637 (E_RNA) where: Base-Base interactions energy: -238.314 where: short stacking energy: -91.818 Base-Backbone interact. energy: -0.051 local terms energy: -103.031187 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -309.884883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.884883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.884883 (E_RNA) where: Base-Base interactions energy: -201.309 where: short stacking energy: -93.660 Base-Backbone interact. energy: -0.551 local terms energy: -108.025487 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -294.867304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.867304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.867304 (E_RNA) where: Base-Base interactions energy: -194.657 where: short stacking energy: -72.979 Base-Backbone interact. energy: -0.346 local terms energy: -99.864100 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -202.398404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.398404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.398404 (E_RNA) where: Base-Base interactions energy: -120.896 where: short stacking energy: -56.958 Base-Backbone interact. energy: -0.290 local terms energy: -81.212236 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -8.505 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: 9, replica: 10 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -117.675797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.675797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.675797 (E_RNA) where: Base-Base interactions energy: -49.472 where: short stacking energy: -44.138 Base-Backbone interact. energy: -0.074 local terms energy: -68.129397 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -104.485238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.485238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.485238 (E_RNA) where: Base-Base interactions energy: -27.295 where: short stacking energy: -25.834 Base-Backbone interact. energy: -0.619 local terms energy: -76.570862 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -10.473 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -389.689628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.689628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.689628 (E_RNA) where: Base-Base interactions energy: -267.934 where: short stacking energy: -120.911 Base-Backbone interact. energy: -0.439 local terms energy: -121.316080 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -16.009 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: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -390.677648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.677648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.677648 (E_RNA) where: Base-Base interactions energy: -262.415 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.376 local terms energy: -127.886103 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -378.672768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.672768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.672768 (E_RNA) where: Base-Base interactions energy: -257.393 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.860 local terms energy: -120.419191 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -375.632167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.632167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.632167 (E_RNA) where: Base-Base interactions energy: -252.188 where: short stacking energy: -117.557 Base-Backbone interact. energy: -0.786 local terms energy: -122.658393 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -338.749400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.749400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.749400 (E_RNA) where: Base-Base interactions energy: -241.104 where: short stacking energy: -95.451 Base-Backbone interact. energy: 1.659 local terms energy: -99.303852 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -318.515540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.515540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.515540 (E_RNA) where: Base-Base interactions energy: -203.322 where: short stacking energy: -89.360 Base-Backbone interact. energy: -0.243 local terms energy: -114.951180 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -17.773 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: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -295.791847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.791847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.791847 (E_RNA) where: Base-Base interactions energy: -209.481 where: short stacking energy: -80.955 Base-Backbone interact. energy: -0.270 local terms energy: -86.041708 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -12.128 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -26.700 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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -204.138474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.138474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.138474 (E_RNA) where: Base-Base interactions energy: -135.704 where: short stacking energy: -59.699 Base-Backbone interact. energy: -0.763 local terms energy: -67.670939 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -7.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -112.085068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.085068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.085068 (E_RNA) where: Base-Base interactions energy: -37.927 where: short stacking energy: -34.302 Base-Backbone interact. energy: -0.223 local terms energy: -73.934653 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -4.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -107.281313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.281313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.281313 (E_RNA) where: Base-Base interactions energy: -37.619 where: short stacking energy: -32.877 Base-Backbone interact. energy: 0.521 local terms energy: -70.182760 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: 2.420 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: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -392.524640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.524640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.524640 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -114.878 Base-Backbone interact. energy: -0.474 local terms energy: -126.232703 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -17.920 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: 310 Temperature: 0.950000 Total energy: -381.655292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.655292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.655292 (E_RNA) where: Base-Base interactions energy: -262.642 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.004 local terms energy: -119.009346 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -378.923943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.923943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.923943 (E_RNA) where: Base-Base interactions energy: -263.678 where: short stacking energy: -121.512 Base-Backbone interact. energy: -0.299 local terms energy: -114.946829 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -376.031777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.031777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.031777 (E_RNA) where: Base-Base interactions energy: -266.780 where: short stacking energy: -114.706 Base-Backbone interact. energy: -0.019 local terms energy: -109.233422 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -16.599 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: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -309.659448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.659448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.659448 (E_RNA) where: Base-Base interactions energy: -208.720 where: short stacking energy: -89.076 Base-Backbone interact. energy: 0.058 local terms energy: -100.997300 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -326.294749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.294749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.294749 (E_RNA) where: Base-Base interactions energy: -229.856 where: short stacking energy: -88.886 Base-Backbone interact. energy: -0.108 local terms energy: -96.330768 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -291.164958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.164958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.164958 (E_RNA) where: Base-Base interactions energy: -200.634 where: short stacking energy: -90.791 Base-Backbone interact. energy: -0.740 local terms energy: -89.790458 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -207.844000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.844000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.844000 (E_RNA) where: Base-Base interactions energy: -132.649 where: short stacking energy: -48.987 Base-Backbone interact. energy: 1.103 local terms energy: -76.298182 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -123.393246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.393246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.393246 (E_RNA) where: Base-Base interactions energy: -47.159 where: short stacking energy: -24.546 Base-Backbone interact. energy: -0.587 local terms energy: -75.647435 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: 0.187 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: 310 Temperature: 1.350000 Total energy: -116.724447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.724447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.724447 (E_RNA) where: Base-Base interactions energy: -46.446 where: short stacking energy: -46.199 Base-Backbone interact. energy: -0.107 local terms energy: -70.172039 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -381.716743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.716743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.716743 (E_RNA) where: Base-Base interactions energy: -257.828 where: short stacking energy: -116.706 Base-Backbone interact. energy: -0.790 local terms energy: -123.099002 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -393.059356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.059356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.059356 (E_RNA) where: Base-Base interactions energy: -272.515 where: short stacking energy: -125.407 Base-Backbone interact. energy: -0.001 local terms energy: -120.543499 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -16.737 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: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -375.656978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.656978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.656978 (E_RNA) where: Base-Base interactions energy: -258.613 where: short stacking energy: -112.656 Base-Backbone interact. energy: 0.366 local terms energy: -117.409940 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -383.969883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.969883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.969883 (E_RNA) where: Base-Base interactions energy: -264.553 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.362 local terms energy: -119.055104 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -316.834001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.834001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.834001 (E_RNA) where: Base-Base interactions energy: -198.540 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.282 local terms energy: -118.011887 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -16.993 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: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -329.539495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.539495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.539495 (E_RNA) where: Base-Base interactions energy: -221.910 where: short stacking energy: -84.868 Base-Backbone interact. energy: -0.387 local terms energy: -107.242413 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -17.134 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: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -312.491007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.491007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.491007 (E_RNA) where: Base-Base interactions energy: -208.835 where: short stacking energy: -87.220 Base-Backbone interact. energy: -0.076 local terms energy: -103.580346 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -195.663062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.663062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.663062 (E_RNA) where: Base-Base interactions energy: -114.551 where: short stacking energy: -53.706 Base-Backbone interact. energy: -0.146 local terms energy: -80.966091 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -158.598031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.598031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.598031 (E_RNA) where: Base-Base interactions energy: -91.391 where: short stacking energy: -48.327 Base-Backbone interact. energy: 0.394 local terms energy: -67.600902 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -5.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -107.888029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.888029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.888029 (E_RNA) where: Base-Base interactions energy: -33.868 where: short stacking energy: -24.854 Base-Backbone interact. energy: -0.276 local terms energy: -73.744566 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -10.709 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: 2.306 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: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -391.516481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.516481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.516481 (E_RNA) where: Base-Base interactions energy: -263.334 where: short stacking energy: -117.890 Base-Backbone interact. energy: -0.031 local terms energy: -128.151463 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -390.855143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.855143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.855143 (E_RNA) where: Base-Base interactions energy: -271.016 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.143 local terms energy: -119.696164 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -378.081467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.081467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.081467 (E_RNA) where: Base-Base interactions energy: -263.578 where: short stacking energy: -115.581 Base-Backbone interact. energy: -0.005 local terms energy: -114.498459 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -32.840 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: 312 Temperature: 1.050000 Total energy: -363.164027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.164027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.164027 (E_RNA) where: Base-Base interactions energy: -242.757 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.001 local terms energy: -120.405487 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -332.657243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.657243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.657243 (E_RNA) where: Base-Base interactions energy: -221.966 where: short stacking energy: -93.128 Base-Backbone interact. energy: -0.450 local terms energy: -110.241079 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -320.270429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.270429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.270429 (E_RNA) where: Base-Base interactions energy: -223.025 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.011 local terms energy: -97.234366 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -26.570 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -304.687331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.687331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.687331 (E_RNA) where: Base-Base interactions energy: -203.080 where: short stacking energy: -86.659 Base-Backbone interact. energy: -0.021 local terms energy: -101.586369 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -181.943142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.943142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.943142 (E_RNA) where: Base-Base interactions energy: -107.937 where: short stacking energy: -55.830 Base-Backbone interact. energy: 0.621 local terms energy: -74.626324 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -115.801754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.801754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.801754 (E_RNA) where: Base-Base interactions energy: -49.758 where: short stacking energy: -36.035 Base-Backbone interact. energy: -0.090 local terms energy: -65.953625 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -16.186 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -14.862 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: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -104.367499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.367499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.367499 (E_RNA) where: Base-Base interactions energy: -39.191 where: short stacking energy: -35.152 Base-Backbone interact. energy: -0.363 local terms energy: -64.813894 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -386.111356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.111356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.111356 (E_RNA) where: Base-Base interactions energy: -263.552 where: short stacking energy: -115.337 Base-Backbone interact. energy: -1.609 local terms energy: -120.949654 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -381.511720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.511720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.511720 (E_RNA) where: Base-Base interactions energy: -254.313 where: short stacking energy: -112.292 Base-Backbone interact. energy: -0.027 local terms energy: -127.171423 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.981 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: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -373.131128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.131128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.131128 (E_RNA) where: Base-Base interactions energy: -250.939 where: short stacking energy: -110.473 Base-Backbone interact. energy: -0.003 local terms energy: -122.188888 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -371.815766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.815766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.815766 (E_RNA) where: Base-Base interactions energy: -255.503 where: short stacking energy: -119.270 Base-Backbone interact. energy: -0.003 local terms energy: -116.309925 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -35.744 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -335.975251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.975251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.975251 (E_RNA) where: Base-Base interactions energy: -226.789 where: short stacking energy: -85.939 Base-Backbone interact. energy: 0.242 local terms energy: -109.428072 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -25.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -314.200714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.200714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.200714 (E_RNA) where: Base-Base interactions energy: -205.860 where: short stacking energy: -101.357 Base-Backbone interact. energy: -0.037 local terms energy: -108.303592 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -320.382625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.382625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.382625 (E_RNA) where: Base-Base interactions energy: -218.614 where: short stacking energy: -91.847 Base-Backbone interact. energy: 0.600 local terms energy: -102.368462 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -180.639176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.639176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.639176 (E_RNA) where: Base-Base interactions energy: -99.143 where: short stacking energy: -53.940 Base-Backbone interact. energy: -1.102 local terms energy: -80.394200 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -112.456017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.456017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.456017 (E_RNA) where: Base-Base interactions energy: -46.512 where: short stacking energy: -37.024 Base-Backbone interact. energy: -0.380 local terms energy: -65.563881 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: 1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -111.913847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.913847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.913847 (E_RNA) where: Base-Base interactions energy: -53.737 where: short stacking energy: -25.608 Base-Backbone interact. energy: -1.417 local terms energy: -56.760412 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: 3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -388.825707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.825707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.825707 (E_RNA) where: Base-Base interactions energy: -257.307 where: short stacking energy: -113.726 Base-Backbone interact. energy: -0.001 local terms energy: -131.518271 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -390.680009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.680009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.680009 (E_RNA) where: Base-Base interactions energy: -267.848 where: short stacking energy: -122.210 Base-Backbone interact. energy: -1.386 local terms energy: -121.446693 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -380.235941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.235941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.235941 (E_RNA) where: Base-Base interactions energy: -261.488 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.183 local terms energy: -118.564321 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -33.764 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: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -360.731354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.731354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.731354 (E_RNA) where: Base-Base interactions energy: -243.362 where: short stacking energy: -104.521 Base-Backbone interact. energy: -0.192 local terms energy: -117.177283 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -334.456629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.456629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.456629 (E_RNA) where: Base-Base interactions energy: -228.177 where: short stacking energy: -89.156 Base-Backbone interact. energy: 0.332 local terms energy: -106.611712 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -317.784187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.784187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.784187 (E_RNA) where: Base-Base interactions energy: -205.549 where: short stacking energy: -95.999 Base-Backbone interact. energy: -0.486 local terms energy: -111.749359 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -27.824 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: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -323.616781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.616781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.616781 (E_RNA) where: Base-Base interactions energy: -215.805 where: short stacking energy: -95.994 Base-Backbone interact. energy: -0.535 local terms energy: -107.276661 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -196.267088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.267088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.267088 (E_RNA) where: Base-Base interactions energy: -117.738 where: short stacking energy: -57.416 Base-Backbone interact. energy: -0.034 local terms energy: -78.494122 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -128.803709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.803709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.803709 (E_RNA) where: Base-Base interactions energy: -49.312 where: short stacking energy: -40.093 Base-Backbone interact. energy: -0.186 local terms energy: -79.305986 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -122.192225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.192225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.192225 (E_RNA) where: Base-Base interactions energy: -44.042 where: short stacking energy: -32.954 Base-Backbone interact. energy: 1.955 local terms energy: -80.105664 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -1.709 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: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -394.525041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.525041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.525041 (E_RNA) where: Base-Base interactions energy: -271.282 where: short stacking energy: -121.954 Base-Backbone interact. energy: -0.022 local terms energy: -123.221521 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -376.401239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.401239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.401239 (E_RNA) where: Base-Base interactions energy: -255.394 where: short stacking energy: -116.971 Base-Backbone interact. energy: -0.127 local terms energy: -120.880350 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -33.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -370.863098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.863098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.863098 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -118.648 Base-Backbone interact. energy: -0.367 local terms energy: -118.352438 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -348.902416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.902416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.902416 (E_RNA) where: Base-Base interactions energy: -239.010 where: short stacking energy: -105.289 Base-Backbone interact. energy: -0.164 local terms energy: -109.728750 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -29.724 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: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -364.331061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.331061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.331061 (E_RNA) where: Base-Base interactions energy: -248.567 where: short stacking energy: -112.086 Base-Backbone interact. energy: -0.288 local terms energy: -115.476427 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -334.063550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.063550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.063550 (E_RNA) where: Base-Base interactions energy: -232.421 where: short stacking energy: -102.527 Base-Backbone interact. energy: -0.874 local terms energy: -100.768772 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -296.643270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.643270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.643270 (E_RNA) where: Base-Base interactions energy: -193.860 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.545 local terms energy: -102.237803 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -24.394 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: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -191.133787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.133787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.133787 (E_RNA) where: Base-Base interactions energy: -107.302 where: short stacking energy: -67.232 Base-Backbone interact. energy: -0.222 local terms energy: -83.610272 where: bonds (distance) C4'-P energy: -9.935 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -106.474799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.474799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.474799 (E_RNA) where: Base-Base interactions energy: -43.365 where: short stacking energy: -38.978 Base-Backbone interact. energy: -0.020 local terms energy: -63.089158 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -2.822 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -102.067199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.067199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.067199 (E_RNA) where: Base-Base interactions energy: -41.134 where: short stacking energy: -36.544 Base-Backbone interact. energy: 1.196 local terms energy: -62.129306 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -2.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -388.016361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.016361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.016361 (E_RNA) where: Base-Base interactions energy: -262.751 where: short stacking energy: -120.824 Base-Backbone interact. energy: -0.028 local terms energy: -125.236836 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -37.075 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: 7 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -384.368673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.368673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.368673 (E_RNA) where: Base-Base interactions energy: -263.079 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.009 local terms energy: -121.281406 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -353.871823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.871823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.871823 (E_RNA) where: Base-Base interactions energy: -233.556 where: short stacking energy: -106.385 Base-Backbone interact. energy: -0.006 local terms energy: -120.309761 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -16.722 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -373.031436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.031436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.031436 (E_RNA) where: Base-Base interactions energy: -250.452 where: short stacking energy: -106.129 Base-Backbone interact. energy: -0.002 local terms energy: -122.577219 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -365.644011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.644011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.644011 (E_RNA) where: Base-Base interactions energy: -251.612 where: short stacking energy: -118.977 Base-Backbone interact. energy: -0.555 local terms energy: -113.477258 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -32.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -324.399087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.399087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.399087 (E_RNA) where: Base-Base interactions energy: -224.460 where: short stacking energy: -96.595 Base-Backbone interact. energy: -0.010 local terms energy: -99.929669 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -308.785852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.785852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.785852 (E_RNA) where: Base-Base interactions energy: -203.910 where: short stacking energy: -89.674 Base-Backbone interact. energy: -0.416 local terms energy: -104.459340 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -176.484571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.484571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.484571 (E_RNA) where: Base-Base interactions energy: -100.992 where: short stacking energy: -52.359 Base-Backbone interact. energy: -0.830 local terms energy: -74.662848 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -125.849634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.849634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.849634 (E_RNA) where: Base-Base interactions energy: -48.262 where: short stacking energy: -47.646 Base-Backbone interact. energy: -0.402 local terms energy: -77.185508 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -99.343374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.343374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.343374 (E_RNA) where: Base-Base interactions energy: -33.167 where: short stacking energy: -26.894 Base-Backbone interact. energy: -0.983 local terms energy: -65.194199 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -20.468 flat angles P-C4'-P energy: -14.880 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: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -391.427597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.427597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.427597 (E_RNA) where: Base-Base interactions energy: -265.080 where: short stacking energy: -125.093 Base-Backbone interact. energy: -0.245 local terms energy: -126.102865 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -375.116685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.116685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.116685 (E_RNA) where: Base-Base interactions energy: -257.424 where: short stacking energy: -113.668 Base-Backbone interact. energy: -0.348 local terms energy: -117.345186 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -17.772 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -344.134009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.134009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.134009 (E_RNA) where: Base-Base interactions energy: -225.995 where: short stacking energy: -97.399 Base-Backbone interact. energy: -0.006 local terms energy: -118.133616 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -383.690811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.690811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.690811 (E_RNA) where: Base-Base interactions energy: -263.284 where: short stacking energy: -120.483 Base-Backbone interact. energy: -0.349 local terms energy: -120.057798 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -359.579137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.579137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.579137 (E_RNA) where: Base-Base interactions energy: -246.088 where: short stacking energy: -113.728 Base-Backbone interact. energy: -0.032 local terms energy: -113.459782 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -16.738 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: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -353.240219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.240219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.240219 (E_RNA) where: Base-Base interactions energy: -240.851 where: short stacking energy: -108.807 Base-Backbone interact. energy: -0.111 local terms energy: -112.278085 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -36.894 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: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -314.581958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.581958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.581958 (E_RNA) where: Base-Base interactions energy: -204.950 where: short stacking energy: -96.134 Base-Backbone interact. energy: -0.430 local terms energy: -109.202466 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -171.850546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.850546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.850546 (E_RNA) where: Base-Base interactions energy: -86.361 where: short stacking energy: -40.805 Base-Backbone interact. energy: -1.144 local terms energy: -84.345198 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -122.755646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.755646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.755646 (E_RNA) where: Base-Base interactions energy: -49.748 where: short stacking energy: -30.020 Base-Backbone interact. energy: -0.231 local terms energy: -72.776916 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -114.767792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.767792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.767792 (E_RNA) where: Base-Base interactions energy: -40.274 where: short stacking energy: -22.044 Base-Backbone interact. energy: 0.295 local terms energy: -74.788462 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: 7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -395.835768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.835768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.835768 (E_RNA) where: Base-Base interactions energy: -277.339 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.601 local terms energy: -117.896396 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -379.066653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.066653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.066653 (E_RNA) where: Base-Base interactions energy: -259.151 where: short stacking energy: -118.717 Base-Backbone interact. energy: -0.028 local terms energy: -119.887539 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -382.097563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.097563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.097563 (E_RNA) where: Base-Base interactions energy: -253.935 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.211 local terms energy: -127.951549 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -345.277810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.277810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.277810 (E_RNA) where: Base-Base interactions energy: -227.959 where: short stacking energy: -95.158 Base-Backbone interact. energy: -0.027 local terms energy: -117.291429 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -19.540 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: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -371.066035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.066035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.066035 (E_RNA) where: Base-Base interactions energy: -262.605 where: short stacking energy: -112.277 Base-Backbone interact. energy: -0.647 local terms energy: -107.813894 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -30.546 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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -331.064585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.064585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.064585 (E_RNA) where: Base-Base interactions energy: -218.121 where: short stacking energy: -91.425 Base-Backbone interact. energy: -0.203 local terms energy: -112.741043 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -327.923042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.923042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.923042 (E_RNA) where: Base-Base interactions energy: -218.056 where: short stacking energy: -92.107 Base-Backbone interact. energy: -0.114 local terms energy: -109.752874 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -14.265 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -192.991052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.991052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.991052 (E_RNA) where: Base-Base interactions energy: -113.276 where: short stacking energy: -62.271 Base-Backbone interact. energy: -0.547 local terms energy: -79.167449 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -11.980 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: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -123.013504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.013504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.013504 (E_RNA) where: Base-Base interactions energy: -62.517 where: short stacking energy: -53.547 Base-Backbone interact. energy: -0.551 local terms energy: -59.946446 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -109.015776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.015776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.015776 (E_RNA) where: Base-Base interactions energy: -35.943 where: short stacking energy: -33.226 Base-Backbone interact. energy: 0.886 local terms energy: -73.958206 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -7.129 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: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -388.621208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.621208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.621208 (E_RNA) where: Base-Base interactions energy: -268.540 where: short stacking energy: -118.171 Base-Backbone interact. energy: 0.953 local terms energy: -121.034815 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -31.779 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: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -388.671278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.671278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.671278 (E_RNA) where: Base-Base interactions energy: -254.761 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.071 local terms energy: -133.838978 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -381.461254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.461254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.461254 (E_RNA) where: Base-Base interactions energy: -262.714 where: short stacking energy: -124.453 Base-Backbone interact. energy: -0.047 local terms energy: -118.699792 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -16.225 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -373.107129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.107129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.107129 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -113.620 Base-Backbone interact. energy: -0.000 local terms energy: -120.636182 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -18.773 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: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -334.216325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.216325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.216325 (E_RNA) where: Base-Base interactions energy: -223.536 where: short stacking energy: -82.241 Base-Backbone interact. energy: -0.121 local terms energy: -110.558771 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -31.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -350.246706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.246706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.246706 (E_RNA) where: Base-Base interactions energy: -246.427 where: short stacking energy: -100.068 Base-Backbone interact. energy: -0.251 local terms energy: -103.568234 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -332.545998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.545998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.545998 (E_RNA) where: Base-Base interactions energy: -225.331 where: short stacking energy: -99.775 Base-Backbone interact. energy: 0.385 local terms energy: -107.599486 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -190.843102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.843102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.843102 (E_RNA) where: Base-Base interactions energy: -104.476 where: short stacking energy: -61.300 Base-Backbone interact. energy: -1.278 local terms energy: -85.089846 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -11.895 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: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -112.808368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.808368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.808368 (E_RNA) where: Base-Base interactions energy: -34.154 where: short stacking energy: -34.154 Base-Backbone interact. energy: -1.103 local terms energy: -77.551854 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -107.018584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.018584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.018584 (E_RNA) where: Base-Base interactions energy: -32.913 where: short stacking energy: -30.862 Base-Backbone interact. energy: -0.207 local terms energy: -73.899005 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -396.939425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.939425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.939425 (E_RNA) where: Base-Base interactions energy: -268.004 where: short stacking energy: -117.351 Base-Backbone interact. energy: 0.167 local terms energy: -129.102178 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -21.498 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: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -386.521397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.521397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.521397 (E_RNA) where: Base-Base interactions energy: -269.092 where: short stacking energy: -114.578 Base-Backbone interact. energy: -0.534 local terms energy: -116.895834 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -32.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -376.914501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.914501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.914501 (E_RNA) where: Base-Base interactions energy: -253.733 where: short stacking energy: -114.539 Base-Backbone interact. energy: -0.080 local terms energy: -123.101088 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -36.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -382.478438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.478438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.478438 (E_RNA) where: Base-Base interactions energy: -258.394 where: short stacking energy: -118.715 Base-Backbone interact. energy: -0.000 local terms energy: -124.084287 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -367.666230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.666230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.666230 (E_RNA) where: Base-Base interactions energy: -242.035 where: short stacking energy: -109.399 Base-Backbone interact. energy: -0.002 local terms energy: -125.628585 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -318.202327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.202327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.202327 (E_RNA) where: Base-Base interactions energy: -215.196 where: short stacking energy: -86.956 Base-Backbone interact. energy: -0.062 local terms energy: -102.944836 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -23.812 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: 320 Temperature: 1.200000 Total energy: -324.434973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.434973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.434973 (E_RNA) where: Base-Base interactions energy: -218.501 where: short stacking energy: -88.273 Base-Backbone interact. energy: -0.218 local terms energy: -105.716534 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -13.871 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: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -187.503392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.503392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.503392 (E_RNA) where: Base-Base interactions energy: -114.253 where: short stacking energy: -52.371 Base-Backbone interact. energy: -0.032 local terms energy: -73.218237 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -123.293016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.293016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.293016 (E_RNA) where: Base-Base interactions energy: -40.832 where: short stacking energy: -39.486 Base-Backbone interact. energy: -0.277 local terms energy: -82.184014 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -111.975009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.975009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.975009 (E_RNA) where: Base-Base interactions energy: -44.735 where: short stacking energy: -41.785 Base-Backbone interact. energy: -0.293 local terms energy: -66.946839 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -397.832667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.832667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.832667 (E_RNA) where: Base-Base interactions energy: -268.242 where: short stacking energy: -121.358 Base-Backbone interact. energy: -0.002 local terms energy: -129.588158 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -35.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -386.192785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.192785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.192785 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -111.568 Base-Backbone interact. energy: 0.519 local terms energy: -127.292999 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -373.121890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.121890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.121890 (E_RNA) where: Base-Base interactions energy: -255.125 where: short stacking energy: -114.550 Base-Backbone interact. energy: 0.396 local terms energy: -118.393068 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -371.042713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.042713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.042713 (E_RNA) where: Base-Base interactions energy: -252.399 where: short stacking energy: -108.041 Base-Backbone interact. energy: -0.451 local terms energy: -118.192532 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -13.253 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: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -355.195802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.195802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.195802 (E_RNA) where: Base-Base interactions energy: -240.509 where: short stacking energy: -103.821 Base-Backbone interact. energy: -0.002 local terms energy: -114.684901 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -13.600 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: 6, replica: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -329.020346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.020346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.020346 (E_RNA) where: Base-Base interactions energy: -215.557 where: short stacking energy: -86.144 Base-Backbone interact. energy: -0.021 local terms energy: -113.442457 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -298.074643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.074643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.074643 (E_RNA) where: Base-Base interactions energy: -207.689 where: short stacking energy: -76.852 Base-Backbone interact. energy: -0.164 local terms energy: -90.221840 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -178.337397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.337397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.337397 (E_RNA) where: Base-Base interactions energy: -99.731 where: short stacking energy: -46.928 Base-Backbone interact. energy: -0.307 local terms energy: -78.298637 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -7.571 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: 321 Temperature: 1.300000 Total energy: -111.626470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.626470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.626470 (E_RNA) where: Base-Base interactions energy: -44.366 where: short stacking energy: -27.157 Base-Backbone interact. energy: -0.383 local terms energy: -66.877538 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -12.301 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: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -120.951368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.951368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.951368 (E_RNA) where: Base-Base interactions energy: -49.784 where: short stacking energy: -34.269 Base-Backbone interact. energy: -0.941 local terms energy: -70.226596 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -397.706705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.706705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.706705 (E_RNA) where: Base-Base interactions energy: -271.129 where: short stacking energy: -130.582 Base-Backbone interact. energy: -0.010 local terms energy: -126.568442 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -375.627725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.627725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.627725 (E_RNA) where: Base-Base interactions energy: -259.775 where: short stacking energy: -116.678 Base-Backbone interact. energy: 0.310 local terms energy: -116.163409 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -382.984763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.984763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.984763 (E_RNA) where: Base-Base interactions energy: -255.304 where: short stacking energy: -119.950 Base-Backbone interact. energy: -0.172 local terms energy: -127.508234 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -15.316 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: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -372.936298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.936298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.936298 (E_RNA) where: Base-Base interactions energy: -247.595 where: short stacking energy: -113.999 Base-Backbone interact. energy: -0.591 local terms energy: -124.750236 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -337.589840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.589840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.589840 (E_RNA) where: Base-Base interactions energy: -223.690 where: short stacking energy: -88.033 Base-Backbone interact. energy: -0.157 local terms energy: -113.742295 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -29.140 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: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -362.165266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.165266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.165266 (E_RNA) where: Base-Base interactions energy: -255.237 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.110 local terms energy: -106.817690 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -269.035863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.035863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.035863 (E_RNA) where: Base-Base interactions energy: -174.639 where: short stacking energy: -68.879 Base-Backbone interact. energy: -0.032 local terms energy: -94.364224 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -175.196428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.196428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.196428 (E_RNA) where: Base-Base interactions energy: -105.767 where: short stacking energy: -57.898 Base-Backbone interact. energy: 1.592 local terms energy: -71.021928 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -148.418422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.418422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.418422 (E_RNA) where: Base-Base interactions energy: -71.762 where: short stacking energy: -44.114 Base-Backbone interact. energy: -0.119 local terms energy: -76.537264 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -111.294041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.294041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.294041 (E_RNA) where: Base-Base interactions energy: -41.628 where: short stacking energy: -34.644 Base-Backbone interact. energy: -1.125 local terms energy: -68.540328 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -1.803 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: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -391.966088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.966088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.966088 (E_RNA) where: Base-Base interactions energy: -261.815 where: short stacking energy: -115.333 Base-Backbone interact. energy: -0.008 local terms energy: -130.143236 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -372.413024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.413024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.413024 (E_RNA) where: Base-Base interactions energy: -253.418 where: short stacking energy: -109.987 Base-Backbone interact. energy: -0.017 local terms energy: -118.978694 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -389.143834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.143834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.143834 (E_RNA) where: Base-Base interactions energy: -262.124 where: short stacking energy: -115.910 Base-Backbone interact. energy: -2.165 local terms energy: -124.855454 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -381.853180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.853180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.853180 (E_RNA) where: Base-Base interactions energy: -257.365 where: short stacking energy: -113.847 Base-Backbone interact. energy: -1.310 local terms energy: -123.178500 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -342.888445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.888445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.888445 (E_RNA) where: Base-Base interactions energy: -229.634 where: short stacking energy: -101.953 Base-Backbone interact. energy: 0.489 local terms energy: -113.743782 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -32.217 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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -356.979349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.979349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.979349 (E_RNA) where: Base-Base interactions energy: -236.531 where: short stacking energy: -106.853 Base-Backbone interact. energy: -0.925 local terms energy: -119.523760 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -14.305 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: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -264.365488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.365488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.365488 (E_RNA) where: Base-Base interactions energy: -183.723 where: short stacking energy: -78.630 Base-Backbone interact. energy: -0.160 local terms energy: -80.482313 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -129.171653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.171653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.171653 (E_RNA) where: Base-Base interactions energy: -58.643 where: short stacking energy: -49.719 Base-Backbone interact. energy: -0.115 local terms energy: -70.412771 where: bonds (distance) C4'-P energy: -13.099 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -121.371105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.371105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.371105 (E_RNA) where: Base-Base interactions energy: -47.489 where: short stacking energy: -35.561 Base-Backbone interact. energy: -0.904 local terms energy: -72.978185 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -7.806 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: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -100.567458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.567458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.567458 (E_RNA) where: Base-Base interactions energy: -33.169 where: short stacking energy: -32.137 Base-Backbone interact. energy: -0.406 local terms energy: -66.992587 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: 0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -405.890324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.890324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.890324 (E_RNA) where: Base-Base interactions energy: -269.360 where: short stacking energy: -123.889 Base-Backbone interact. energy: -0.825 local terms energy: -135.705794 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -383.818860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.818860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.818860 (E_RNA) where: Base-Base interactions energy: -257.689 where: short stacking energy: -117.904 Base-Backbone interact. energy: -1.300 local terms energy: -124.830314 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -385.374033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.374033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.374033 (E_RNA) where: Base-Base interactions energy: -261.650 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.168 local terms energy: -123.556381 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -378.813641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.813641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.813641 (E_RNA) where: Base-Base interactions energy: -247.908 where: short stacking energy: -117.204 Base-Backbone interact. energy: -0.072 local terms energy: -130.833323 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -23.270 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: 5 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -326.788935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.788935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.788935 (E_RNA) where: Base-Base interactions energy: -217.742 where: short stacking energy: -87.665 Base-Backbone interact. energy: -0.177 local terms energy: -108.870565 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -336.065443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.065443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.065443 (E_RNA) where: Base-Base interactions energy: -230.160 where: short stacking energy: -101.170 Base-Backbone interact. energy: -0.075 local terms energy: -105.831202 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -27.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -287.533522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.533522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.533522 (E_RNA) where: Base-Base interactions energy: -195.377 where: short stacking energy: -79.625 Base-Backbone interact. energy: -0.041 local terms energy: -92.115913 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -118.333121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.333121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.333121 (E_RNA) where: Base-Base interactions energy: -34.715 where: short stacking energy: -28.752 Base-Backbone interact. energy: -0.168 local terms energy: -83.449227 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: 0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -109.611731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.611731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.611731 (E_RNA) where: Base-Base interactions energy: -42.505 where: short stacking energy: -41.671 Base-Backbone interact. energy: -0.201 local terms energy: -66.904946 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -8.398 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -106.823398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.823398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.823398 (E_RNA) where: Base-Base interactions energy: -34.134 where: short stacking energy: -34.084 Base-Backbone interact. energy: 2.807 local terms energy: -75.496529 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -12.961 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -393.459989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.459989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.459989 (E_RNA) where: Base-Base interactions energy: -267.174 where: short stacking energy: -118.948 Base-Backbone interact. energy: -0.032 local terms energy: -126.254162 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -387.063059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.063059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.063059 (E_RNA) where: Base-Base interactions energy: -259.542 where: short stacking energy: -126.234 Base-Backbone interact. energy: -0.588 local terms energy: -126.932680 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -371.894786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.894786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.894786 (E_RNA) where: Base-Base interactions energy: -252.974 where: short stacking energy: -112.227 Base-Backbone interact. energy: -0.008 local terms energy: -118.912605 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -314.936159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.936159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.936159 (E_RNA) where: Base-Base interactions energy: -213.288 where: short stacking energy: -84.121 Base-Backbone interact. energy: -0.431 local terms energy: -101.217175 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -347.788278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.788278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.788278 (E_RNA) where: Base-Base interactions energy: -235.841 where: short stacking energy: -102.242 Base-Backbone interact. energy: -0.297 local terms energy: -111.650218 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -312.507234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.507234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.507234 (E_RNA) where: Base-Base interactions energy: -205.297 where: short stacking energy: -88.150 Base-Backbone interact. energy: -0.811 local terms energy: -106.398823 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -27.762 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -357.475737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.475737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.475737 (E_RNA) where: Base-Base interactions energy: -241.381 where: short stacking energy: -108.479 Base-Backbone interact. energy: -0.100 local terms energy: -115.994881 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -35.599 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: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -127.077456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.077456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.077456 (E_RNA) where: Base-Base interactions energy: -46.389 where: short stacking energy: -45.217 Base-Backbone interact. energy: -0.140 local terms energy: -80.548441 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -12.699 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -121.866904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.866904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.866904 (E_RNA) where: Base-Base interactions energy: -50.625 where: short stacking energy: -40.436 Base-Backbone interact. energy: -0.036 local terms energy: -71.206474 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -4.106 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: 325 Temperature: 1.350000 Total energy: -134.921063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.921063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.921063 (E_RNA) where: Base-Base interactions energy: -53.492 where: short stacking energy: -26.815 Base-Backbone interact. energy: -0.055 local terms energy: -81.373993 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -395.219367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.219367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.219367 (E_RNA) where: Base-Base interactions energy: -264.967 where: short stacking energy: -123.058 Base-Backbone interact. energy: -0.002 local terms energy: -130.250414 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -376.035987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.035987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.035987 (E_RNA) where: Base-Base interactions energy: -255.605 where: short stacking energy: -118.675 Base-Backbone interact. energy: -0.839 local terms energy: -119.592171 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -378.166019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.166019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.166019 (E_RNA) where: Base-Base interactions energy: -261.590 where: short stacking energy: -115.161 Base-Backbone interact. energy: -0.162 local terms energy: -116.414292 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -324.267319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.267319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.267319 (E_RNA) where: Base-Base interactions energy: -209.271 where: short stacking energy: -87.419 Base-Backbone interact. energy: -0.402 local terms energy: -114.593486 where: bonds (distance) C4'-P energy: -26.058 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -30.771 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -369.091397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.091397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.091397 (E_RNA) where: Base-Base interactions energy: -256.623 where: short stacking energy: -113.178 Base-Backbone interact. energy: -0.108 local terms energy: -112.360129 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -310.471336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.471336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.471336 (E_RNA) where: Base-Base interactions energy: -200.443 where: short stacking energy: -90.940 Base-Backbone interact. energy: -0.369 local terms energy: -109.659463 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -330.041403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.041403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.041403 (E_RNA) where: Base-Base interactions energy: -226.528 where: short stacking energy: -98.532 Base-Backbone interact. energy: -0.098 local terms energy: -103.414733 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -31.359 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: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -112.917812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.917812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.917812 (E_RNA) where: Base-Base interactions energy: -44.495 where: short stacking energy: -42.656 Base-Backbone interact. energy: -0.295 local terms energy: -68.128537 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: 0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -111.795272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.795272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.795272 (E_RNA) where: Base-Base interactions energy: -40.985 where: short stacking energy: -36.077 Base-Backbone interact. energy: -0.184 local terms energy: -70.626342 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -12.116 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: 326 Temperature: 1.350000 Total energy: -115.575631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.575631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.575631 (E_RNA) where: Base-Base interactions energy: -41.314 where: short stacking energy: -31.498 Base-Backbone interact. energy: -0.037 local terms energy: -74.224883 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -3.009 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: 327 Temperature: 0.900000 Total energy: -410.675906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.675906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.675906 (E_RNA) where: Base-Base interactions energy: -286.114 where: short stacking energy: -129.897 Base-Backbone interact. energy: -0.296 local terms energy: -124.265670 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -16.843 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: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -391.549783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.549783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.549783 (E_RNA) where: Base-Base interactions energy: -266.365 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.737 local terms energy: -124.447661 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -16.913 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -376.279446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.279446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.279446 (E_RNA) where: Base-Base interactions energy: -257.037 where: short stacking energy: -110.191 Base-Backbone interact. energy: -0.189 local terms energy: -119.053565 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -373.085859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.085859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.085859 (E_RNA) where: Base-Base interactions energy: -249.149 where: short stacking energy: -110.614 Base-Backbone interact. energy: -0.357 local terms energy: -123.579143 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -318.087320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.087320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.087320 (E_RNA) where: Base-Base interactions energy: -219.377 where: short stacking energy: -98.951 Base-Backbone interact. energy: -0.219 local terms energy: -98.491582 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -334.991029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.991029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.991029 (E_RNA) where: Base-Base interactions energy: -224.826 where: short stacking energy: -90.808 Base-Backbone interact. energy: -0.807 local terms energy: -109.358369 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -313.754089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.754089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.754089 (E_RNA) where: Base-Base interactions energy: -226.337 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.207 local terms energy: -87.209950 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -25.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -136.618595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.618595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.618595 (E_RNA) where: Base-Base interactions energy: -57.672 where: short stacking energy: -50.395 Base-Backbone interact. energy: -0.133 local terms energy: -78.813123 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -124.509204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.509204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.509204 (E_RNA) where: Base-Base interactions energy: -43.948 where: short stacking energy: -29.252 Base-Backbone interact. energy: -0.165 local terms energy: -80.395895 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: 0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -112.707351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.707351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.707351 (E_RNA) where: Base-Base interactions energy: -35.476 where: short stacking energy: -28.148 Base-Backbone interact. energy: -0.408 local terms energy: -76.823314 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -385.186155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.186155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.186155 (E_RNA) where: Base-Base interactions energy: -263.522 where: short stacking energy: -113.873 Base-Backbone interact. energy: -0.393 local terms energy: -121.271194 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.153 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: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -388.623792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.623792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.623792 (E_RNA) where: Base-Base interactions energy: -260.413 where: short stacking energy: -118.136 Base-Backbone interact. energy: -0.006 local terms energy: -128.204636 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -380.533506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.533506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.533506 (E_RNA) where: Base-Base interactions energy: -264.617 where: short stacking energy: -116.891 Base-Backbone interact. energy: -0.001 local terms energy: -115.915550 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -15.180 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -362.418376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.418376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.418376 (E_RNA) where: Base-Base interactions energy: -242.232 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.004 local terms energy: -120.181743 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -35.949 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: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -323.140411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.140411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.140411 (E_RNA) where: Base-Base interactions energy: -212.145 where: short stacking energy: -90.572 Base-Backbone interact. energy: -0.524 local terms energy: -110.471915 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -14.843 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: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -348.482661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.482661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.482661 (E_RNA) where: Base-Base interactions energy: -233.629 where: short stacking energy: -100.295 Base-Backbone interact. energy: -0.028 local terms energy: -114.825300 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -308.867931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.867931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.867931 (E_RNA) where: Base-Base interactions energy: -208.376 where: short stacking energy: -83.714 Base-Backbone interact. energy: 0.164 local terms energy: -100.655781 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -116.508212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.508212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.508212 (E_RNA) where: Base-Base interactions energy: -51.471 where: short stacking energy: -38.904 Base-Backbone interact. energy: -0.529 local terms energy: -64.507954 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: 0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -135.041517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.041517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.041517 (E_RNA) where: Base-Base interactions energy: -50.028 where: short stacking energy: -49.988 Base-Backbone interact. energy: -0.723 local terms energy: -84.290785 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -104.563856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.563856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.563856 (E_RNA) where: Base-Base interactions energy: -40.316 where: short stacking energy: -32.645 Base-Backbone interact. energy: 1.080 local terms energy: -65.327349 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -391.325340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.325340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.325340 (E_RNA) where: Base-Base interactions energy: -272.252 where: short stacking energy: -125.769 Base-Backbone interact. energy: -0.035 local terms energy: -119.037836 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -393.055515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.055515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.055515 (E_RNA) where: Base-Base interactions energy: -263.943 where: short stacking energy: -118.287 Base-Backbone interact. energy: -1.531 local terms energy: -127.581276 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -374.986593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.986593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.986593 (E_RNA) where: Base-Base interactions energy: -259.453 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.002 local terms energy: -115.532090 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -14.409 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: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -354.661393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.661393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.661393 (E_RNA) where: Base-Base interactions energy: -246.378 where: short stacking energy: -102.488 Base-Backbone interact. energy: -0.011 local terms energy: -108.272648 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -10.850 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: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -361.305425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.305425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.305425 (E_RNA) where: Base-Base interactions energy: -247.755 where: short stacking energy: -107.280 Base-Backbone interact. energy: 0.563 local terms energy: -114.114258 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -304.058898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.058898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.058898 (E_RNA) where: Base-Base interactions energy: -208.812 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.276 local terms energy: -94.970586 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -359.532247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.532247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.532247 (E_RNA) where: Base-Base interactions energy: -253.048 where: short stacking energy: -101.021 Base-Backbone interact. energy: -0.017 local terms energy: -106.467205 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -15.469 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -127.374895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.374895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.374895 (E_RNA) where: Base-Base interactions energy: -44.292 where: short stacking energy: -44.292 Base-Backbone interact. energy: 0.049 local terms energy: -83.132753 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -10.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -111.530581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.530581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.530581 (E_RNA) where: Base-Base interactions energy: -51.871 where: short stacking energy: -43.890 Base-Backbone interact. energy: 1.657 local terms energy: -61.316200 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: 2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -112.619421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.619421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.619421 (E_RNA) where: Base-Base interactions energy: -38.383 where: short stacking energy: -31.480 Base-Backbone interact. energy: -1.185 local terms energy: -73.051518 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -5.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -388.471802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.471802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.471802 (E_RNA) where: Base-Base interactions energy: -265.677 where: short stacking energy: -119.269 Base-Backbone interact. energy: -0.526 local terms energy: -122.269056 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -380.229538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.229538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.229538 (E_RNA) where: Base-Base interactions energy: -265.220 where: short stacking energy: -117.157 Base-Backbone interact. energy: 0.827 local terms energy: -115.836776 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.792 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -382.561300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.561300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.561300 (E_RNA) where: Base-Base interactions energy: -266.187 where: short stacking energy: -121.951 Base-Backbone interact. energy: -0.001 local terms energy: -116.373914 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -345.203082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.203082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.203082 (E_RNA) where: Base-Base interactions energy: -240.873 where: short stacking energy: -97.977 Base-Backbone interact. energy: -0.023 local terms energy: -104.306492 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -364.937017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.937017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.937017 (E_RNA) where: Base-Base interactions energy: -254.325 where: short stacking energy: -111.449 Base-Backbone interact. energy: -0.181 local terms energy: -110.431408 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -34.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -323.517636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.517636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.517636 (E_RNA) where: Base-Base interactions energy: -228.168 where: short stacking energy: -101.565 Base-Backbone interact. energy: -0.238 local terms energy: -95.111244 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -28.772 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -351.069823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.069823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.069823 (E_RNA) where: Base-Base interactions energy: -239.218 where: short stacking energy: -102.968 Base-Backbone interact. energy: -0.066 local terms energy: -111.785450 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -156.086396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.086396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.086396 (E_RNA) where: Base-Base interactions energy: -86.798 where: short stacking energy: -39.728 Base-Backbone interact. energy: 0.719 local terms energy: -70.007005 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -9.711 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -119.288345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.288345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.288345 (E_RNA) where: Base-Base interactions energy: -55.266 where: short stacking energy: -45.311 Base-Backbone interact. energy: -0.165 local terms energy: -63.857721 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -115.496383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.496383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.496383 (E_RNA) where: Base-Base interactions energy: -52.092 where: short stacking energy: -25.210 Base-Backbone interact. energy: -0.176 local terms energy: -63.228948 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -8.496 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: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -395.206815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.206815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.206815 (E_RNA) where: Base-Base interactions energy: -267.939 where: short stacking energy: -114.261 Base-Backbone interact. energy: -0.025 local terms energy: -127.243269 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -388.463103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.463103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.463103 (E_RNA) where: Base-Base interactions energy: -266.740 where: short stacking energy: -116.047 Base-Backbone interact. energy: 0.660 local terms energy: -122.383558 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -35.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -382.795933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.795933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.795933 (E_RNA) where: Base-Base interactions energy: -259.439 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.302 local terms energy: -123.054538 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -38.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -367.908379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.908379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.908379 (E_RNA) where: Base-Base interactions energy: -248.963 where: short stacking energy: -104.354 Base-Backbone interact. energy: -0.028 local terms energy: -118.916846 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -327.052968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.052968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.052968 (E_RNA) where: Base-Base interactions energy: -227.163 where: short stacking energy: -89.032 Base-Backbone interact. energy: -0.064 local terms energy: -99.826052 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -341.056047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.056047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.056047 (E_RNA) where: Base-Base interactions energy: -231.698 where: short stacking energy: -98.045 Base-Backbone interact. energy: -0.544 local terms energy: -108.814538 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -12.804 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: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -309.494711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.494711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.494711 (E_RNA) where: Base-Base interactions energy: -211.585 where: short stacking energy: -87.195 Base-Backbone interact. energy: 0.085 local terms energy: -97.995328 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -162.958518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.958518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.958518 (E_RNA) where: Base-Base interactions energy: -85.500 where: short stacking energy: -57.127 Base-Backbone interact. energy: -0.347 local terms energy: -77.111583 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -15.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -122.964672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.964672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.964672 (E_RNA) where: Base-Base interactions energy: -45.076 where: short stacking energy: -44.400 Base-Backbone interact. energy: -1.333 local terms energy: -76.555939 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -10.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -103.087684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.087684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.087684 (E_RNA) where: Base-Base interactions energy: -28.948 where: short stacking energy: -27.994 Base-Backbone interact. energy: -0.057 local terms energy: -74.083000 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -10.870 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -394.583493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.583493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.583493 (E_RNA) where: Base-Base interactions energy: -264.361 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.675 local terms energy: -129.547845 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -383.484515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.484515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.484515 (E_RNA) where: Base-Base interactions energy: -258.473 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.002 local terms energy: -125.009050 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -373.652854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.652854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.652854 (E_RNA) where: Base-Base interactions energy: -248.597 where: short stacking energy: -110.802 Base-Backbone interact. energy: -0.160 local terms energy: -124.895594 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -365.911236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.911236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.911236 (E_RNA) where: Base-Base interactions energy: -256.857 where: short stacking energy: -118.383 Base-Backbone interact. energy: -0.056 local terms energy: -108.997658 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -10.816 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: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -346.440892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.440892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.440892 (E_RNA) where: Base-Base interactions energy: -237.291 where: short stacking energy: -96.173 Base-Backbone interact. energy: -0.202 local terms energy: -108.947822 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -325.569165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.569165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.569165 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.346 local terms energy: -109.028186 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -303.359738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.359738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.359738 (E_RNA) where: Base-Base interactions energy: -200.987 where: short stacking energy: -90.380 Base-Backbone interact. energy: -0.713 local terms energy: -101.659562 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -135.158337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.158337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.158337 (E_RNA) where: Base-Base interactions energy: -56.477 where: short stacking energy: -48.560 Base-Backbone interact. energy: -0.745 local terms energy: -77.936893 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -6.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -125.804013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.804013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.804013 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -37.371 Base-Backbone interact. energy: -0.806 local terms energy: -64.320320 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -13.409 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: 0.541 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -124.662195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.662195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.662195 (E_RNA) where: Base-Base interactions energy: -49.857 where: short stacking energy: -24.975 Base-Backbone interact. energy: -0.367 local terms energy: -74.438214 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: 0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -385.076396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.076396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.076396 (E_RNA) where: Base-Base interactions energy: -262.687 where: short stacking energy: -115.129 Base-Backbone interact. energy: -0.407 local terms energy: -121.982589 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -380.290278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.290278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.290278 (E_RNA) where: Base-Base interactions energy: -256.922 where: short stacking energy: -121.226 Base-Backbone interact. energy: -0.646 local terms energy: -122.722551 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -384.545815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.545815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.545815 (E_RNA) where: Base-Base interactions energy: -264.454 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.038 local terms energy: -120.053467 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -33.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -363.408818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.408818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.408818 (E_RNA) where: Base-Base interactions energy: -247.954 where: short stacking energy: -111.772 Base-Backbone interact. energy: 0.210 local terms energy: -115.664628 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -360.200670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.200670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.200670 (E_RNA) where: Base-Base interactions energy: -240.617 where: short stacking energy: -109.991 Base-Backbone interact. energy: -0.067 local terms energy: -119.517026 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -316.560103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.560103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.560103 (E_RNA) where: Base-Base interactions energy: -225.668 where: short stacking energy: -86.210 Base-Backbone interact. energy: -1.240 local terms energy: -89.652281 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -15.968 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: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -315.266170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.266170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.266170 (E_RNA) where: Base-Base interactions energy: -209.491 where: short stacking energy: -82.316 Base-Backbone interact. energy: -0.076 local terms energy: -105.698655 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -136.975103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.975103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.975103 (E_RNA) where: Base-Base interactions energy: -67.538 where: short stacking energy: -37.925 Base-Backbone interact. energy: 0.839 local terms energy: -70.276449 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: 2.725 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: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -125.132258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.132258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.132258 (E_RNA) where: Base-Base interactions energy: -54.936 where: short stacking energy: -38.201 Base-Backbone interact. energy: -0.184 local terms energy: -70.012595 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -150.582769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.582769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.582769 (E_RNA) where: Base-Base interactions energy: -75.901 where: short stacking energy: -43.582 Base-Backbone interact. energy: -0.632 local terms energy: -74.049965 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -4.193 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: 334 Temperature: 0.900000 Total energy: -400.560765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.560765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.560765 (E_RNA) where: Base-Base interactions energy: -271.114 where: short stacking energy: -121.050 Base-Backbone interact. energy: -0.042 local terms energy: -129.404567 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -383.153887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.153887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.153887 (E_RNA) where: Base-Base interactions energy: -260.879 where: short stacking energy: -115.565 Base-Backbone interact. energy: -0.109 local terms energy: -122.165863 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -384.350383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.350383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.350383 (E_RNA) where: Base-Base interactions energy: -260.775 where: short stacking energy: -119.883 Base-Backbone interact. energy: -0.075 local terms energy: -123.500993 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -371.611474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.611474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.611474 (E_RNA) where: Base-Base interactions energy: -249.327 where: short stacking energy: -115.828 Base-Backbone interact. energy: -0.277 local terms energy: -122.007529 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -16.988 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: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -333.660826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.660826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.660826 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -87.854 Base-Backbone interact. energy: -0.294 local terms energy: -104.981542 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -28.741 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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -349.361105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.361105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.361105 (E_RNA) where: Base-Base interactions energy: -233.657 where: short stacking energy: -104.741 Base-Backbone interact. energy: -0.165 local terms energy: -115.538748 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -27.165 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -319.164719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.164719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.164719 (E_RNA) where: Base-Base interactions energy: -206.023 where: short stacking energy: -91.065 Base-Backbone interact. energy: -0.012 local terms energy: -113.129673 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -29.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -125.572996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.572996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.572996 (E_RNA) where: Base-Base interactions energy: -54.664 where: short stacking energy: -43.234 Base-Backbone interact. energy: -0.222 local terms energy: -70.686657 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -116.400333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.400333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.400333 (E_RNA) where: Base-Base interactions energy: -43.497 where: short stacking energy: -32.836 Base-Backbone interact. energy: -0.507 local terms energy: -72.397261 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -7.296 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -108.912343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.912343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.912343 (E_RNA) where: Base-Base interactions energy: -47.910 where: short stacking energy: -24.889 Base-Backbone interact. energy: -0.846 local terms energy: -60.156043 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: 12.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -395.494499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.494499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.494499 (E_RNA) where: Base-Base interactions energy: -267.329 where: short stacking energy: -124.858 Base-Backbone interact. energy: -0.367 local terms energy: -127.798643 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -388.325477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.325477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.325477 (E_RNA) where: Base-Base interactions energy: -266.302 where: short stacking energy: -119.660 Base-Backbone interact. energy: -0.225 local terms energy: -121.798464 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -371.745312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.745312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.745312 (E_RNA) where: Base-Base interactions energy: -246.045 where: short stacking energy: -112.494 Base-Backbone interact. energy: -0.013 local terms energy: -125.687658 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -339.919151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.919151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.919151 (E_RNA) where: Base-Base interactions energy: -232.598 where: short stacking energy: -93.453 Base-Backbone interact. energy: -0.269 local terms energy: -107.052569 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -28.301 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: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -362.522711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.522711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.522711 (E_RNA) where: Base-Base interactions energy: -242.080 where: short stacking energy: -113.107 Base-Backbone interact. energy: -0.386 local terms energy: -120.056664 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -13.339 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: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -363.391201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.391201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.391201 (E_RNA) where: Base-Base interactions energy: -247.319 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.118 local terms energy: -115.954000 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -334.325290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.325290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.325290 (E_RNA) where: Base-Base interactions energy: -231.554 where: short stacking energy: -95.582 Base-Backbone interact. energy: -0.986 local terms energy: -101.785401 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -24.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -135.703944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.703944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.703944 (E_RNA) where: Base-Base interactions energy: -51.706 where: short stacking energy: -34.549 Base-Backbone interact. energy: -0.227 local terms energy: -83.771243 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -9.879 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: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -118.246828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.246828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.246828 (E_RNA) where: Base-Base interactions energy: -45.990 where: short stacking energy: -34.259 Base-Backbone interact. energy: 0.459 local terms energy: -72.716560 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -120.289397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.289397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.289397 (E_RNA) where: Base-Base interactions energy: -43.033 where: short stacking energy: -43.033 Base-Backbone interact. energy: -0.318 local terms energy: -76.938708 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -13.896 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -9.556 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: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -388.056985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.056985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.056985 (E_RNA) where: Base-Base interactions energy: -262.341 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.006 local terms energy: -125.710566 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -400.034820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.034820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.034820 (E_RNA) where: Base-Base interactions energy: -267.876 where: short stacking energy: -119.924 Base-Backbone interact. energy: -0.001 local terms energy: -132.157827 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -334.034531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.034531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.034531 (E_RNA) where: Base-Base interactions energy: -226.450 where: short stacking energy: -88.952 Base-Backbone interact. energy: -0.737 local terms energy: -106.847988 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -363.485732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.485732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.485732 (E_RNA) where: Base-Base interactions energy: -241.885 where: short stacking energy: -108.332 Base-Backbone interact. energy: -0.605 local terms energy: -120.995945 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -362.503792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.503792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.503792 (E_RNA) where: Base-Base interactions energy: -239.898 where: short stacking energy: -106.798 Base-Backbone interact. energy: -1.079 local terms energy: -121.527194 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.017 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: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -362.524795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.524795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.524795 (E_RNA) where: Base-Base interactions energy: -244.797 where: short stacking energy: -106.042 Base-Backbone interact. energy: -0.279 local terms energy: -117.448846 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -316.497222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.497222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.497222 (E_RNA) where: Base-Base interactions energy: -213.597 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.011 local terms energy: -102.889304 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -111.371359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.371359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.371359 (E_RNA) where: Base-Base interactions energy: -35.310 where: short stacking energy: -30.151 Base-Backbone interact. energy: -0.410 local terms energy: -75.651298 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -101.748321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.748321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.748321 (E_RNA) where: Base-Base interactions energy: -29.204 where: short stacking energy: -28.521 Base-Backbone interact. energy: -1.229 local terms energy: -71.315331 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -111.804783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.804783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.804783 (E_RNA) where: Base-Base interactions energy: -38.342 where: short stacking energy: -30.463 Base-Backbone interact. energy: -1.406 local terms energy: -72.057242 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: 3.725 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: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -395.599823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.599823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.599823 (E_RNA) where: Base-Base interactions energy: -266.176 where: short stacking energy: -118.970 Base-Backbone interact. energy: -0.001 local terms energy: -129.422042 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -387.790552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.790552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.790552 (E_RNA) where: Base-Base interactions energy: -269.310 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.907 local terms energy: -117.572804 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -342.387623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.387623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.387623 (E_RNA) where: Base-Base interactions energy: -241.611 where: short stacking energy: -87.101 Base-Backbone interact. energy: -0.197 local terms energy: -100.579458 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -378.275572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.275572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.275572 (E_RNA) where: Base-Base interactions energy: -259.714 where: short stacking energy: -117.291 Base-Backbone interact. energy: -0.004 local terms energy: -118.557207 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -363.857901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.857901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.857901 (E_RNA) where: Base-Base interactions energy: -246.514 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.350 local terms energy: -116.994179 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -353.391997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.391997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.391997 (E_RNA) where: Base-Base interactions energy: -239.702 where: short stacking energy: -106.759 Base-Backbone interact. energy: -0.563 local terms energy: -113.126462 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -32.806 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: 337 Temperature: 1.200000 Total energy: -317.920907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.920907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.920907 (E_RNA) where: Base-Base interactions energy: -219.109 where: short stacking energy: -92.339 Base-Backbone interact. energy: -0.122 local terms energy: -98.690339 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -124.225078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.225078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.225078 (E_RNA) where: Base-Base interactions energy: -50.000 where: short stacking energy: -36.670 Base-Backbone interact. energy: -0.208 local terms energy: -74.016813 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -110.075356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.075356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.075356 (E_RNA) where: Base-Base interactions energy: -36.770 where: short stacking energy: -36.770 Base-Backbone interact. energy: 0.829 local terms energy: -74.134206 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -2.547 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: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -117.611075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.611075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.611075 (E_RNA) where: Base-Base interactions energy: -41.344 where: short stacking energy: -41.344 Base-Backbone interact. energy: -0.203 local terms energy: -76.063809 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -401.907593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.907593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.907593 (E_RNA) where: Base-Base interactions energy: -272.373 where: short stacking energy: -125.458 Base-Backbone interact. energy: -0.772 local terms energy: -128.762792 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -390.320904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.320904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.320904 (E_RNA) where: Base-Base interactions energy: -268.061 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.103 local terms energy: -122.156457 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -377.915031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.915031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.915031 (E_RNA) where: Base-Base interactions energy: -247.384 where: short stacking energy: -111.111 Base-Backbone interact. energy: -0.002 local terms energy: -130.528876 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -35.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -343.836054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.836054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.836054 (E_RNA) where: Base-Base interactions energy: -228.374 where: short stacking energy: -101.768 Base-Backbone interact. energy: -0.162 local terms energy: -115.299926 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -364.492996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.492996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.492996 (E_RNA) where: Base-Base interactions energy: -246.538 where: short stacking energy: -113.805 Base-Backbone interact. energy: -0.047 local terms energy: -117.908363 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -326.838158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.838158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.838158 (E_RNA) where: Base-Base interactions energy: -229.157 where: short stacking energy: -89.832 Base-Backbone interact. energy: 1.031 local terms energy: -98.711905 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -302.967751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.967751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.967751 (E_RNA) where: Base-Base interactions energy: -208.105 where: short stacking energy: -80.738 Base-Backbone interact. energy: -0.253 local terms energy: -94.609474 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -18.497 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: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -131.286819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.286819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.286819 (E_RNA) where: Base-Base interactions energy: -55.213 where: short stacking energy: -50.113 Base-Backbone interact. energy: -0.245 local terms energy: -75.829338 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -110.470277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.470277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.470277 (E_RNA) where: Base-Base interactions energy: -36.635 where: short stacking energy: -35.617 Base-Backbone interact. energy: -0.261 local terms energy: -73.573841 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -15.879 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: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -106.513409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.513409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.513409 (E_RNA) where: Base-Base interactions energy: -41.876 where: short stacking energy: -38.605 Base-Backbone interact. energy: -0.302 local terms energy: -64.334968 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -10.316 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: 339 Temperature: 0.900000 Total energy: -388.767836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.767836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.767836 (E_RNA) where: Base-Base interactions energy: -256.295 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.312 local terms energy: -132.160614 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -39.017 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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -394.428118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.428118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.428118 (E_RNA) where: Base-Base interactions energy: -263.802 where: short stacking energy: -117.430 Base-Backbone interact. energy: -0.003 local terms energy: -130.623453 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -385.932015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.932015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.932015 (E_RNA) where: Base-Base interactions energy: -256.004 where: short stacking energy: -117.478 Base-Backbone interact. energy: -0.002 local terms energy: -129.926310 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -375.946668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.946668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.946668 (E_RNA) where: Base-Base interactions energy: -258.310 where: short stacking energy: -116.198 Base-Backbone interact. energy: -0.042 local terms energy: -117.594604 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -16.106 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: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -330.546556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.546556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.546556 (E_RNA) where: Base-Base interactions energy: -214.371 where: short stacking energy: -94.168 Base-Backbone interact. energy: -0.020 local terms energy: -116.156143 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -323.006935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.006935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.006935 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -94.491 Base-Backbone interact. energy: 2.058 local terms energy: -112.706721 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -304.640856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.640856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.640856 (E_RNA) where: Base-Base interactions energy: -205.198 where: short stacking energy: -93.155 Base-Backbone interact. energy: -0.970 local terms energy: -98.472477 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -121.478870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.478870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.478870 (E_RNA) where: Base-Base interactions energy: -58.653 where: short stacking energy: -31.099 Base-Backbone interact. energy: -1.094 local terms energy: -61.732349 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -2.163 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -126.677818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.677818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.677818 (E_RNA) where: Base-Base interactions energy: -51.295 where: short stacking energy: -42.448 Base-Backbone interact. energy: 0.702 local terms energy: -76.084401 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -6.106 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: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -107.235722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.235722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.235722 (E_RNA) where: Base-Base interactions energy: -39.533 where: short stacking energy: -34.780 Base-Backbone interact. energy: -0.788 local terms energy: -66.914310 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -398.478039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.478039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.478039 (E_RNA) where: Base-Base interactions energy: -269.937 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.217 local terms energy: -128.324304 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.638 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: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -377.589538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.589538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.589538 (E_RNA) where: Base-Base interactions energy: -261.008 where: short stacking energy: -114.426 Base-Backbone interact. energy: -0.001 local terms energy: -116.580554 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -14.225 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: 3, replica: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -383.682203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.682203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.682203 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -120.866 Base-Backbone interact. energy: -0.220 local terms energy: -124.144326 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -373.695327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.695327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.695327 (E_RNA) where: Base-Base interactions energy: -253.249 where: short stacking energy: -113.804 Base-Backbone interact. energy: -0.002 local terms energy: -120.444072 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -365.853820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.853820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.853820 (E_RNA) where: Base-Base interactions energy: -246.351 where: short stacking energy: -116.841 Base-Backbone interact. energy: 0.993 local terms energy: -120.495972 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -15.965 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: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -312.863532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.863532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.863532 (E_RNA) where: Base-Base interactions energy: -213.832 where: short stacking energy: -86.198 Base-Backbone interact. energy: -0.644 local terms energy: -98.387394 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -22.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -315.816334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.816334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.816334 (E_RNA) where: Base-Base interactions energy: -221.772 where: short stacking energy: -88.134 Base-Backbone interact. energy: -0.176 local terms energy: -93.868380 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -25.848 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: 340 Temperature: 1.250000 Total energy: -136.191871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.191871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.191871 (E_RNA) where: Base-Base interactions energy: -46.202 where: short stacking energy: -42.657 Base-Backbone interact. energy: -1.031 local terms energy: -88.958965 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -12.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -114.862824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.862824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.862824 (E_RNA) where: Base-Base interactions energy: -37.495 where: short stacking energy: -25.291 Base-Backbone interact. energy: -0.151 local terms energy: -77.216636 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.753 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: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -98.605550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.605550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.605550 (E_RNA) where: Base-Base interactions energy: -20.691 where: short stacking energy: -18.776 Base-Backbone interact. energy: -0.306 local terms energy: -77.608690 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: 1.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -394.199660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.199660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.199660 (E_RNA) where: Base-Base interactions energy: -272.785 where: short stacking energy: -122.659 Base-Backbone interact. energy: -0.003 local terms energy: -121.411453 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -13.168 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: 2, replica: 8 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -384.672444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.672444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.672444 (E_RNA) where: Base-Base interactions energy: -261.667 where: short stacking energy: -115.206 Base-Backbone interact. energy: -0.279 local terms energy: -122.726291 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -15.677 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: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -388.368064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.368064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.368064 (E_RNA) where: Base-Base interactions energy: -264.239 where: short stacking energy: -114.138 Base-Backbone interact. energy: -0.053 local terms energy: -124.076188 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -36.730 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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -377.071128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.071128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.071128 (E_RNA) where: Base-Base interactions energy: -253.530 where: short stacking energy: -109.693 Base-Backbone interact. energy: -0.684 local terms energy: -122.856900 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -365.680854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.680854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.680854 (E_RNA) where: Base-Base interactions energy: -250.870 where: short stacking energy: -110.281 Base-Backbone interact. energy: -0.003 local terms energy: -114.808053 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -303.465107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.465107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.465107 (E_RNA) where: Base-Base interactions energy: -198.497 where: short stacking energy: -73.957 Base-Backbone interact. energy: -0.682 local terms energy: -104.285982 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -309.818452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.818452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.818452 (E_RNA) where: Base-Base interactions energy: -207.595 where: short stacking energy: -80.758 Base-Backbone interact. energy: -0.240 local terms energy: -101.983625 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -17.374 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: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -115.711598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.711598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.711598 (E_RNA) where: Base-Base interactions energy: -48.750 where: short stacking energy: -29.120 Base-Backbone interact. energy: -0.227 local terms energy: -66.734332 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: 5.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -115.709065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.709065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.709065 (E_RNA) where: Base-Base interactions energy: -43.518 where: short stacking energy: -33.896 Base-Backbone interact. energy: 0.046 local terms energy: -72.237010 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: 0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -112.603934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.603934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.603934 (E_RNA) where: Base-Base interactions energy: -45.344 where: short stacking energy: -45.344 Base-Backbone interact. energy: 1.090 local terms energy: -68.350212 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -10.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -386.214559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.214559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.214559 (E_RNA) where: Base-Base interactions energy: -262.489 where: short stacking energy: -116.176 Base-Backbone interact. energy: -0.181 local terms energy: -123.544162 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.540 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -384.613995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.613995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.613995 (E_RNA) where: Base-Base interactions energy: -257.072 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.752 local terms energy: -126.790383 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -377.925001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.925001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.925001 (E_RNA) where: Base-Base interactions energy: -260.107 where: short stacking energy: -121.891 Base-Backbone interact. energy: -0.001 local terms energy: -117.817009 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -380.892986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.892986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.892986 (E_RNA) where: Base-Base interactions energy: -258.814 where: short stacking energy: -116.118 Base-Backbone interact. energy: -0.003 local terms energy: -122.075797 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -361.870331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.870331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.870331 (E_RNA) where: Base-Base interactions energy: -234.642 where: short stacking energy: -98.863 Base-Backbone interact. energy: -0.393 local terms energy: -126.835428 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -18.174 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: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -314.553664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.553664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.553664 (E_RNA) where: Base-Base interactions energy: -211.791 where: short stacking energy: -91.304 Base-Backbone interact. energy: -0.223 local terms energy: -102.539685 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -11.875 tors. eta vs tors. theta energy: -30.894 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -301.709253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.709253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.709253 (E_RNA) where: Base-Base interactions energy: -206.605 where: short stacking energy: -84.750 Base-Backbone interact. energy: -0.255 local terms energy: -94.848696 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -19.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -132.752256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.752256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.752256 (E_RNA) where: Base-Base interactions energy: -58.815 where: short stacking energy: -48.553 Base-Backbone interact. energy: 0.008 local terms energy: -73.945232 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -112.198026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.198026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.198026 (E_RNA) where: Base-Base interactions energy: -39.985 where: short stacking energy: -33.012 Base-Backbone interact. energy: -0.216 local terms energy: -71.996202 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: 0.197 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: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -109.739143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.739143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.739143 (E_RNA) where: Base-Base interactions energy: -49.980 where: short stacking energy: -32.951 Base-Backbone interact. energy: 0.292 local terms energy: -60.051286 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: 3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -391.245497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.245497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.245497 (E_RNA) where: Base-Base interactions energy: -265.913 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.010 local terms energy: -125.322215 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -386.691570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.691570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.691570 (E_RNA) where: Base-Base interactions energy: -262.419 where: short stacking energy: -117.368 Base-Backbone interact. energy: -0.001 local terms energy: -124.271469 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -386.115388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.115388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.115388 (E_RNA) where: Base-Base interactions energy: -268.266 where: short stacking energy: -117.473 Base-Backbone interact. energy: 1.500 local terms energy: -119.349803 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -374.348279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.348279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.348279 (E_RNA) where: Base-Base interactions energy: -255.060 where: short stacking energy: -115.292 Base-Backbone interact. energy: 0.191 local terms energy: -119.479266 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -360.351133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.351133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.351133 (E_RNA) where: Base-Base interactions energy: -240.010 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.005 local terms energy: -120.335939 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -313.642152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.642152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.642152 (E_RNA) where: Base-Base interactions energy: -218.153 where: short stacking energy: -85.641 Base-Backbone interact. energy: -0.300 local terms energy: -95.188472 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -303.255540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.255540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.255540 (E_RNA) where: Base-Base interactions energy: -203.859 where: short stacking energy: -80.359 Base-Backbone interact. energy: -0.347 local terms energy: -99.049567 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -113.782759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.782759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.782759 (E_RNA) where: Base-Base interactions energy: -43.806 where: short stacking energy: -43.356 Base-Backbone interact. energy: -0.119 local terms energy: -69.857046 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -12.137 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: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -138.172123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.172123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.172123 (E_RNA) where: Base-Base interactions energy: -51.685 where: short stacking energy: -23.497 Base-Backbone interact. energy: -0.999 local terms energy: -85.488232 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -107.583132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.583132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.583132 (E_RNA) where: Base-Base interactions energy: -34.312 where: short stacking energy: -19.869 Base-Backbone interact. energy: -0.327 local terms energy: -72.944068 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -12.644 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: 344 Temperature: 0.900000 Total energy: -379.602114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.602114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.602114 (E_RNA) where: Base-Base interactions energy: -252.164 where: short stacking energy: -114.115 Base-Backbone interact. energy: -2.288 local terms energy: -125.150142 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -385.676713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.676713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.676713 (E_RNA) where: Base-Base interactions energy: -265.856 where: short stacking energy: -123.826 Base-Backbone interact. energy: -0.021 local terms energy: -119.799829 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -372.946241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.946241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.946241 (E_RNA) where: Base-Base interactions energy: -254.012 where: short stacking energy: -115.247 Base-Backbone interact. energy: -0.195 local terms energy: -118.738531 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -33.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -357.823201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.823201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.823201 (E_RNA) where: Base-Base interactions energy: -246.990 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.046 local terms energy: -110.787081 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -368.226799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.226799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.226799 (E_RNA) where: Base-Base interactions energy: -250.211 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.171 local terms energy: -117.845230 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -318.272737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.272737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.272737 (E_RNA) where: Base-Base interactions energy: -217.239 where: short stacking energy: -95.459 Base-Backbone interact. energy: 0.685 local terms energy: -101.718852 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -299.499634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.499634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.499634 (E_RNA) where: Base-Base interactions energy: -197.386 where: short stacking energy: -74.292 Base-Backbone interact. energy: -2.077 local terms energy: -100.036664 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -21.686 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -129.006520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.006520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.006520 (E_RNA) where: Base-Base interactions energy: -62.576 where: short stacking energy: -43.646 Base-Backbone interact. energy: 0.670 local terms energy: -67.100011 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -1.439 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: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -138.924155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.924155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.924155 (E_RNA) where: Base-Base interactions energy: -79.913 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.180 local terms energy: -58.830761 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -10.541 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -118.164127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.164127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.164127 (E_RNA) where: Base-Base interactions energy: -45.553 where: short stacking energy: -34.404 Base-Backbone interact. energy: -0.993 local terms energy: -71.618738 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -379.447230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.447230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.447230 (E_RNA) where: Base-Base interactions energy: -251.850 where: short stacking energy: -111.870 Base-Backbone interact. energy: -0.591 local terms energy: -127.006116 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -386.964261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.964261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.964261 (E_RNA) where: Base-Base interactions energy: -262.937 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.191 local terms energy: -123.835553 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -368.996253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.996253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.996253 (E_RNA) where: Base-Base interactions energy: -250.350 where: short stacking energy: -115.971 Base-Backbone interact. energy: -0.122 local terms energy: -118.523836 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -357.641460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.641460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.641460 (E_RNA) where: Base-Base interactions energy: -241.729 where: short stacking energy: -106.415 Base-Backbone interact. energy: -0.061 local terms energy: -115.852385 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -15.016 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: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -354.231847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.231847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.231847 (E_RNA) where: Base-Base interactions energy: -238.393 where: short stacking energy: -98.070 Base-Backbone interact. energy: -0.247 local terms energy: -115.591535 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -25.824 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: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -314.364681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.364681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.364681 (E_RNA) where: Base-Base interactions energy: -212.386 where: short stacking energy: -75.338 Base-Backbone interact. energy: -0.469 local terms energy: -101.509627 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -20.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -318.186540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.186540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.186540 (E_RNA) where: Base-Base interactions energy: -215.756 where: short stacking energy: -90.190 Base-Backbone interact. energy: -0.800 local terms energy: -101.630477 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -207.448217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.448217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.448217 (E_RNA) where: Base-Base interactions energy: -130.123 where: short stacking energy: -65.976 Base-Backbone interact. energy: 0.028 local terms energy: -77.353918 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -136.209699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.209699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.209699 (E_RNA) where: Base-Base interactions energy: -56.250 where: short stacking energy: -48.755 Base-Backbone interact. energy: -0.389 local terms energy: -79.571072 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -10.901 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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -118.420143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.420143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.420143 (E_RNA) where: Base-Base interactions energy: -55.276 where: short stacking energy: -38.455 Base-Backbone interact. energy: 2.329 local terms energy: -65.473194 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -8.048 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: 7 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -397.372878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.372878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.372878 (E_RNA) where: Base-Base interactions energy: -270.082 where: short stacking energy: -124.559 Base-Backbone interact. energy: -0.467 local terms energy: -126.824568 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -381.305874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.305874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.305874 (E_RNA) where: Base-Base interactions energy: -259.583 where: short stacking energy: -115.480 Base-Backbone interact. energy: -0.401 local terms energy: -121.322298 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -366.376202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.376202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.376202 (E_RNA) where: Base-Base interactions energy: -246.850 where: short stacking energy: -108.757 Base-Backbone interact. energy: -0.476 local terms energy: -119.050803 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -375.976339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.976339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.976339 (E_RNA) where: Base-Base interactions energy: -255.942 where: short stacking energy: -116.312 Base-Backbone interact. energy: 1.118 local terms energy: -121.152093 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -19.364 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: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -371.388052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.388052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388052 (E_RNA) where: Base-Base interactions energy: -248.376 where: short stacking energy: -107.628 Base-Backbone interact. energy: -0.024 local terms energy: -122.987670 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -316.087863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.087863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.087863 (E_RNA) where: Base-Base interactions energy: -220.493 where: short stacking energy: -91.263 Base-Backbone interact. energy: -0.221 local terms energy: -95.373696 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -25.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -317.825485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.825485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.825485 (E_RNA) where: Base-Base interactions energy: -221.457 where: short stacking energy: -90.336 Base-Backbone interact. energy: 0.310 local terms energy: -96.678577 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -26.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -220.258953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.258953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.258953 (E_RNA) where: Base-Base interactions energy: -123.099 where: short stacking energy: -64.833 Base-Backbone interact. energy: -0.460 local terms energy: -96.699570 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -14.104 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: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -150.319122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.319122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.319122 (E_RNA) where: Base-Base interactions energy: -74.270 where: short stacking energy: -36.251 Base-Backbone interact. energy: -0.352 local terms energy: -75.696990 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -12.541 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -112.343953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.343953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.343953 (E_RNA) where: Base-Base interactions energy: -40.047 where: short stacking energy: -36.260 Base-Backbone interact. energy: 0.884 local terms energy: -73.181228 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -2.754 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: 347 Temperature: 0.900000 Total energy: -385.689072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.689072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.689072 (E_RNA) where: Base-Base interactions energy: -263.874 where: short stacking energy: -118.537 Base-Backbone interact. energy: -0.012 local terms energy: -121.803195 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.738 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: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -387.921116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.921116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.921116 (E_RNA) where: Base-Base interactions energy: -258.303 where: short stacking energy: -116.375 Base-Backbone interact. energy: 0.426 local terms energy: -130.044121 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -371.025022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.025022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.025022 (E_RNA) where: Base-Base interactions energy: -243.671 where: short stacking energy: -106.649 Base-Backbone interact. energy: -0.054 local terms energy: -127.299642 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -33.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -360.029848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.029848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.029848 (E_RNA) where: Base-Base interactions energy: -246.797 where: short stacking energy: -99.410 Base-Backbone interact. energy: -0.140 local terms energy: -113.093263 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -32.215 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -364.911216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.911216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.911216 (E_RNA) where: Base-Base interactions energy: -242.243 where: short stacking energy: -112.211 Base-Backbone interact. energy: -0.133 local terms energy: -122.534939 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -326.274025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.274025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.274025 (E_RNA) where: Base-Base interactions energy: -223.208 where: short stacking energy: -94.346 Base-Backbone interact. energy: -0.249 local terms energy: -102.817230 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -14.119 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: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -295.332023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.332023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.332023 (E_RNA) where: Base-Base interactions energy: -196.696 where: short stacking energy: -74.297 Base-Backbone interact. energy: -0.308 local terms energy: -98.328320 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -23.785 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -235.376600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.376600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.376600 (E_RNA) where: Base-Base interactions energy: -146.094 where: short stacking energy: -78.240 Base-Backbone interact. energy: -1.029 local terms energy: -88.252976 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -18.938 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: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -121.329537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.329537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.329537 (E_RNA) where: Base-Base interactions energy: -49.377 where: short stacking energy: -42.381 Base-Backbone interact. energy: -0.462 local terms energy: -71.490902 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -112.049184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.049184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.049184 (E_RNA) where: Base-Base interactions energy: -42.728 where: short stacking energy: -41.354 Base-Backbone interact. energy: 0.208 local terms energy: -69.528824 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -391.118817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.118817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.118817 (E_RNA) where: Base-Base interactions energy: -263.791 where: short stacking energy: -123.898 Base-Backbone interact. energy: -0.723 local terms energy: -126.605056 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -402.755722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.755722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.755722 (E_RNA) where: Base-Base interactions energy: -271.280 where: short stacking energy: -125.235 Base-Backbone interact. energy: -0.030 local terms energy: -131.445568 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -19.045 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: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -374.569867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.569867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.569867 (E_RNA) where: Base-Base interactions energy: -259.529 where: short stacking energy: -111.234 Base-Backbone interact. energy: -0.454 local terms energy: -114.586406 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -375.421358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.421358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.421358 (E_RNA) where: Base-Base interactions energy: -258.296 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.013 local terms energy: -117.111989 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -359.858390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.858390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.858390 (E_RNA) where: Base-Base interactions energy: -252.347 where: short stacking energy: -111.240 Base-Backbone interact. energy: -0.280 local terms energy: -107.231442 where: bonds (distance) C4'-P energy: -10.473 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -340.956079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.956079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.956079 (E_RNA) where: Base-Base interactions energy: -221.851 where: short stacking energy: -106.807 Base-Backbone interact. energy: -0.598 local terms energy: -118.506503 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -20.521 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: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -235.152965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.152965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.152965 (E_RNA) where: Base-Base interactions energy: -135.882 where: short stacking energy: -54.301 Base-Backbone interact. energy: -0.037 local terms energy: -99.233041 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -15.524 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: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -294.684340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.684340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.684340 (E_RNA) where: Base-Base interactions energy: -192.486 where: short stacking energy: -78.675 Base-Backbone interact. energy: -0.666 local terms energy: -101.532395 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -117.837919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.837919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.837919 (E_RNA) where: Base-Base interactions energy: -55.177 where: short stacking energy: -33.429 Base-Backbone interact. energy: -0.800 local terms energy: -61.861257 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: 2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -97.729019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.729019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.729019 (E_RNA) where: Base-Base interactions energy: -31.935 where: short stacking energy: -24.863 Base-Backbone interact. energy: -0.228 local terms energy: -65.565925 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -394.205843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.205843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.205843 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -110.883 Base-Backbone interact. energy: 0.414 local terms energy: -129.293601 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -380.042483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.042483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.042483 (E_RNA) where: Base-Base interactions energy: -260.383 where: short stacking energy: -122.935 Base-Backbone interact. energy: -0.324 local terms energy: -119.335403 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -19.080 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: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -374.168712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.168712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.168712 (E_RNA) where: Base-Base interactions energy: -256.119 where: short stacking energy: -110.781 Base-Backbone interact. energy: -0.588 local terms energy: -117.461647 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -367.141418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.141418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.141418 (E_RNA) where: Base-Base interactions energy: -256.132 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.285 local terms energy: -110.724531 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -353.517354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.517354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.517354 (E_RNA) where: Base-Base interactions energy: -254.896 where: short stacking energy: -105.070 Base-Backbone interact. energy: -0.039 local terms energy: -98.582153 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -339.150402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.150402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.150402 (E_RNA) where: Base-Base interactions energy: -224.721 where: short stacking energy: -98.998 Base-Backbone interact. energy: -0.689 local terms energy: -113.740422 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -24.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -246.785970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.785970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.785970 (E_RNA) where: Base-Base interactions energy: -160.538 where: short stacking energy: -65.640 Base-Backbone interact. energy: -0.316 local terms energy: -85.931709 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -280.309484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.309484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.309484 (E_RNA) where: Base-Base interactions energy: -188.968 where: short stacking energy: -69.811 Base-Backbone interact. energy: -0.163 local terms energy: -91.178729 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -113.834564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.834564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.834564 (E_RNA) where: Base-Base interactions energy: -41.272 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.536 local terms energy: -72.026401 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: 1.607 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: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -132.585426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.585426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.585426 (E_RNA) where: Base-Base interactions energy: -52.126 where: short stacking energy: -38.417 Base-Backbone interact. energy: -0.277 local terms energy: -80.181598 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -395.482502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.482502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.482502 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -125.848 Base-Backbone interact. energy: -0.000 local terms energy: -129.155532 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -37.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -389.937414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.937414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.937414 (E_RNA) where: Base-Base interactions energy: -262.334 where: short stacking energy: -119.995 Base-Backbone interact. energy: 0.246 local terms energy: -127.849367 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -376.723456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.723456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.723456 (E_RNA) where: Base-Base interactions energy: -257.463 where: short stacking energy: -108.299 Base-Backbone interact. energy: -0.180 local terms energy: -119.081250 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -19.721 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: 4, replica: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -367.403907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.403907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.403907 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.057 local terms energy: -124.348800 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -19.707 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: 350 Temperature: 1.100000 Total energy: -346.995003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.995003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.995003 (E_RNA) where: Base-Base interactions energy: -236.809 where: short stacking energy: -99.817 Base-Backbone interact. energy: -1.013 local terms energy: -109.173423 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -352.759910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.759910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.759910 (E_RNA) where: Base-Base interactions energy: -242.580 where: short stacking energy: -100.046 Base-Backbone interact. energy: -0.113 local terms energy: -110.066951 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -316.892834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.892834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.892834 (E_RNA) where: Base-Base interactions energy: -211.858 where: short stacking energy: -88.641 Base-Backbone interact. energy: -0.637 local terms energy: -104.397713 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -225.971296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.971296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.971296 (E_RNA) where: Base-Base interactions energy: -139.268 where: short stacking energy: -64.834 Base-Backbone interact. energy: -0.120 local terms energy: -86.583635 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -13.598 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: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -135.447002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.447002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.447002 (E_RNA) where: Base-Base interactions energy: -80.582 where: short stacking energy: -31.196 Base-Backbone interact. energy: -0.899 local terms energy: -53.966697 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: 1.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -111.169949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.169949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.169949 (E_RNA) where: Base-Base interactions energy: -36.655 where: short stacking energy: -28.111 Base-Backbone interact. energy: 0.415 local terms energy: -74.929766 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -390.276889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.276889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.276889 (E_RNA) where: Base-Base interactions energy: -272.233 where: short stacking energy: -119.805 Base-Backbone interact. energy: -0.632 local terms energy: -117.412074 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -393.312290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.312290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.312290 (E_RNA) where: Base-Base interactions energy: -271.633 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.632 local terms energy: -121.047536 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -390.184238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.184238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.184238 (E_RNA) where: Base-Base interactions energy: -267.226 where: short stacking energy: -120.318 Base-Backbone interact. energy: -0.575 local terms energy: -122.383175 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -35.396 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: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -372.184937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.184937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.184937 (E_RNA) where: Base-Base interactions energy: -256.765 where: short stacking energy: -111.944 Base-Backbone interact. energy: -1.158 local terms energy: -114.262546 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -326.423520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.423520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.423520 (E_RNA) where: Base-Base interactions energy: -226.983 where: short stacking energy: -88.494 Base-Backbone interact. energy: -0.079 local terms energy: -99.361684 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -319.816153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.816153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.816153 (E_RNA) where: Base-Base interactions energy: -225.843 where: short stacking energy: -97.103 Base-Backbone interact. energy: 0.828 local terms energy: -94.801013 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -354.185470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.185470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.185470 (E_RNA) where: Base-Base interactions energy: -236.330 where: short stacking energy: -105.486 Base-Backbone interact. energy: -0.782 local terms energy: -117.073682 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -232.021840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.021840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.021840 (E_RNA) where: Base-Base interactions energy: -150.676 where: short stacking energy: -66.496 Base-Backbone interact. energy: -1.491 local terms energy: -79.855395 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -16.539 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -111.037598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.037598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.037598 (E_RNA) where: Base-Base interactions energy: -47.130 where: short stacking energy: -26.890 Base-Backbone interact. energy: -0.915 local terms energy: -62.992443 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -103.643529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.643529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.643529 (E_RNA) where: Base-Base interactions energy: -39.055 where: short stacking energy: -34.034 Base-Backbone interact. energy: 2.447 local terms energy: -67.035521 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -11.400 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: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -385.779644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.779644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.779644 (E_RNA) where: Base-Base interactions energy: -257.703 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.011 local terms energy: -128.065743 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -385.460832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.460832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.460832 (E_RNA) where: Base-Base interactions energy: -264.913 where: short stacking energy: -118.471 Base-Backbone interact. energy: -0.008 local terms energy: -120.540039 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -35.889 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: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -379.746789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.746789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.746789 (E_RNA) where: Base-Base interactions energy: -252.959 where: short stacking energy: -113.287 Base-Backbone interact. energy: -0.008 local terms energy: -126.780385 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -372.649148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.649148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.649148 (E_RNA) where: Base-Base interactions energy: -251.316 where: short stacking energy: -107.077 Base-Backbone interact. energy: 0.120 local terms energy: -121.453458 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -340.917289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.917289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.917289 (E_RNA) where: Base-Base interactions energy: -237.033 where: short stacking energy: -94.406 Base-Backbone interact. energy: -0.446 local terms energy: -103.438080 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -27.091 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -321.572378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.572378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.572378 (E_RNA) where: Base-Base interactions energy: -225.793 where: short stacking energy: -93.378 Base-Backbone interact. energy: -0.474 local terms energy: -95.305430 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -348.082843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.082843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.082843 (E_RNA) where: Base-Base interactions energy: -237.284 where: short stacking energy: -110.167 Base-Backbone interact. energy: -0.037 local terms energy: -110.761647 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -234.387863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.387863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.387863 (E_RNA) where: Base-Base interactions energy: -148.597 where: short stacking energy: -59.536 Base-Backbone interact. energy: -1.329 local terms energy: -84.462339 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -111.919917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.919917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.919917 (E_RNA) where: Base-Base interactions energy: -27.290 where: short stacking energy: -26.233 Base-Backbone interact. energy: 0.389 local terms energy: -85.019619 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -112.535743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.535743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.535743 (E_RNA) where: Base-Base interactions energy: -45.946 where: short stacking energy: -30.127 Base-Backbone interact. energy: -0.809 local terms energy: -65.780704 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: 1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -396.138253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.138253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.138253 (E_RNA) where: Base-Base interactions energy: -262.394 where: short stacking energy: -126.693 Base-Backbone interact. energy: 1.424 local terms energy: -135.168106 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -384.661135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.661135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.661135 (E_RNA) where: Base-Base interactions energy: -258.012 where: short stacking energy: -116.195 Base-Backbone interact. energy: -0.003 local terms energy: -126.646581 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -378.812031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.812031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.812031 (E_RNA) where: Base-Base interactions energy: -260.457 where: short stacking energy: -120.856 Base-Backbone interact. energy: -0.242 local terms energy: -118.112438 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -375.430783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.430783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.430783 (E_RNA) where: Base-Base interactions energy: -256.822 where: short stacking energy: -114.354 Base-Backbone interact. energy: -0.130 local terms energy: -118.478636 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -330.374461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.374461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.374461 (E_RNA) where: Base-Base interactions energy: -223.195 where: short stacking energy: -90.993 Base-Backbone interact. energy: -1.009 local terms energy: -106.170122 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -347.434359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.434359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.434359 (E_RNA) where: Base-Base interactions energy: -239.456 where: short stacking energy: -104.610 Base-Backbone interact. energy: 0.149 local terms energy: -108.127521 where: bonds (distance) C4'-P energy: -13.546 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -31.021 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: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -303.772849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.772849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.772849 (E_RNA) where: Base-Base interactions energy: -219.025 where: short stacking energy: -91.689 Base-Backbone interact. energy: 0.761 local terms energy: -85.508747 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -20.407 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: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -237.297923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.297923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.297923 (E_RNA) where: Base-Base interactions energy: -145.194 where: short stacking energy: -67.936 Base-Backbone interact. energy: 0.181 local terms energy: -92.284726 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -126.408555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.408555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.408555 (E_RNA) where: Base-Base interactions energy: -43.346 where: short stacking energy: -38.763 Base-Backbone interact. energy: 1.958 local terms energy: -85.020263 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -11.557 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: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -103.552273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.552273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.552273 (E_RNA) where: Base-Base interactions energy: -50.357 where: short stacking energy: -31.965 Base-Backbone interact. energy: -0.663 local terms energy: -52.532653 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: 2.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -389.377908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.377908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.377908 (E_RNA) where: Base-Base interactions energy: -265.417 where: short stacking energy: -120.842 Base-Backbone interact. energy: -0.230 local terms energy: -123.731045 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -386.591547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.591547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.591547 (E_RNA) where: Base-Base interactions energy: -258.384 where: short stacking energy: -120.320 Base-Backbone interact. energy: -0.285 local terms energy: -127.922260 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -376.570481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.570481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.570481 (E_RNA) where: Base-Base interactions energy: -255.023 where: short stacking energy: -116.565 Base-Backbone interact. energy: -0.003 local terms energy: -121.545408 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -362.881865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.881865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.881865 (E_RNA) where: Base-Base interactions energy: -248.636 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.003 local terms energy: -114.242705 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -336.619555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.619555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.619555 (E_RNA) where: Base-Base interactions energy: -224.663 where: short stacking energy: -98.481 Base-Backbone interact. energy: -0.073 local terms energy: -111.883379 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -31.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -328.052276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.052276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.052276 (E_RNA) where: Base-Base interactions energy: -219.769 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.092 local terms energy: -108.191731 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -33.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -309.068664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.068664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.068664 (E_RNA) where: Base-Base interactions energy: -202.307 where: short stacking energy: -80.986 Base-Backbone interact. energy: -0.220 local terms energy: -106.541930 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -20.924 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: 354 Temperature: 1.250000 Total energy: -236.870551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.870551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.870551 (E_RNA) where: Base-Base interactions energy: -159.525 where: short stacking energy: -63.489 Base-Backbone interact. energy: 1.206 local terms energy: -78.551270 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -17.020 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: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -116.380423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.380423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.380423 (E_RNA) where: Base-Base interactions energy: -56.107 where: short stacking energy: -39.820 Base-Backbone interact. energy: 0.073 local terms energy: -60.346604 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -4.291 tors. eta vs tors. theta energy: -0.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -110.181983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.181983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.181983 (E_RNA) where: Base-Base interactions energy: -51.335 where: short stacking energy: -43.411 Base-Backbone interact. energy: -0.095 local terms energy: -58.752381 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: 6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -392.440265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.440265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.440265 (E_RNA) where: Base-Base interactions energy: -269.604 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.795 local terms energy: -122.041370 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -38.365 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: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -380.595938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.595938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.595938 (E_RNA) where: Base-Base interactions energy: -253.252 where: short stacking energy: -110.409 Base-Backbone interact. energy: -0.005 local terms energy: -127.339153 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -374.245817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.245817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.245817 (E_RNA) where: Base-Base interactions energy: -253.327 where: short stacking energy: -113.493 Base-Backbone interact. energy: -0.088 local terms energy: -120.831062 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -367.081681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.081681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.081681 (E_RNA) where: Base-Base interactions energy: -247.504 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.038 local terms energy: -119.539811 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -346.314765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.314765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.314765 (E_RNA) where: Base-Base interactions energy: -232.280 where: short stacking energy: -104.322 Base-Backbone interact. energy: -1.175 local terms energy: -112.860016 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -311.171114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.171114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.171114 (E_RNA) where: Base-Base interactions energy: -198.811 where: short stacking energy: -81.062 Base-Backbone interact. energy: -0.102 local terms energy: -112.258369 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -23.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -306.856382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.856382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.856382 (E_RNA) where: Base-Base interactions energy: -219.370 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.705 local terms energy: -86.780469 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -21.764 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: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -229.078680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.078680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.078680 (E_RNA) where: Base-Base interactions energy: -139.270 where: short stacking energy: -68.522 Base-Backbone interact. energy: 2.458 local terms energy: -92.266439 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -14.765 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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -105.592980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.592980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.592980 (E_RNA) where: Base-Base interactions energy: -41.831 where: short stacking energy: -41.147 Base-Backbone interact. energy: -0.119 local terms energy: -63.643715 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -8.238 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -107.034862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.034862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.034862 (E_RNA) where: Base-Base interactions energy: -38.406 where: short stacking energy: -37.183 Base-Backbone interact. energy: -0.403 local terms energy: -68.225429 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -397.919729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.919729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.919729 (E_RNA) where: Base-Base interactions energy: -265.337 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.394 local terms energy: -132.189233 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -382.192660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.192660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.192660 (E_RNA) where: Base-Base interactions energy: -261.792 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.421 local terms energy: -119.979686 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -373.490752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.490752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.490752 (E_RNA) where: Base-Base interactions energy: -261.312 where: short stacking energy: -113.572 Base-Backbone interact. energy: -0.023 local terms energy: -112.155978 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -371.965060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.965060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.965060 (E_RNA) where: Base-Base interactions energy: -251.679 where: short stacking energy: -118.957 Base-Backbone interact. energy: -1.002 local terms energy: -119.284009 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -322.502799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.502799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.502799 (E_RNA) where: Base-Base interactions energy: -215.353 where: short stacking energy: -86.751 Base-Backbone interact. energy: -0.690 local terms energy: -106.459620 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -334.293055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.293055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.293055 (E_RNA) where: Base-Base interactions energy: -224.835 where: short stacking energy: -99.109 Base-Backbone interact. energy: -0.994 local terms energy: -108.463844 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -30.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -322.264032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.264032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.264032 (E_RNA) where: Base-Base interactions energy: -226.487 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.009 local terms energy: -95.768401 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -25.556 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -243.269596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.269596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.269596 (E_RNA) where: Base-Base interactions energy: -146.269 where: short stacking energy: -63.623 Base-Backbone interact. energy: -1.729 local terms energy: -95.271733 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -14.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -128.321193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.321193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.321193 (E_RNA) where: Base-Base interactions energy: -59.844 where: short stacking energy: -30.977 Base-Backbone interact. energy: 0.311 local terms energy: -68.788349 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -10.080 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -5.366 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: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -122.384177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.384177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.384177 (E_RNA) where: Base-Base interactions energy: -53.873 where: short stacking energy: -53.873 Base-Backbone interact. energy: -0.427 local terms energy: -68.084959 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -9.446 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: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -394.820414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.820414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.820414 (E_RNA) where: Base-Base interactions energy: -263.242 where: short stacking energy: -113.203 Base-Backbone interact. energy: -0.206 local terms energy: -131.371481 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -36.218 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: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -385.795643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.795643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.795643 (E_RNA) where: Base-Base interactions energy: -260.423 where: short stacking energy: -114.219 Base-Backbone interact. energy: -0.085 local terms energy: -125.287866 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -32.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -378.891058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.891058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.891058 (E_RNA) where: Base-Base interactions energy: -260.031 where: short stacking energy: -124.843 Base-Backbone interact. energy: -0.765 local terms energy: -118.095465 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -37.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -356.902733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.902733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.902733 (E_RNA) where: Base-Base interactions energy: -243.436 where: short stacking energy: -106.859 Base-Backbone interact. energy: -0.008 local terms energy: -113.458874 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -307.754677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.754677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.754677 (E_RNA) where: Base-Base interactions energy: -206.873 where: short stacking energy: -89.366 Base-Backbone interact. energy: -0.373 local terms energy: -100.508547 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -334.228768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.228768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.228768 (E_RNA) where: Base-Base interactions energy: -226.480 where: short stacking energy: -94.329 Base-Backbone interact. energy: -0.761 local terms energy: -106.987110 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -312.809153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.809153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.809153 (E_RNA) where: Base-Base interactions energy: -211.723 where: short stacking energy: -93.713 Base-Backbone interact. energy: 0.721 local terms energy: -101.806569 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -25.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -242.557791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.557791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.557791 (E_RNA) where: Base-Base interactions energy: -161.252 where: short stacking energy: -69.842 Base-Backbone interact. energy: -0.321 local terms energy: -80.984477 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -107.345952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.345952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.345952 (E_RNA) where: Base-Base interactions energy: -28.033 where: short stacking energy: -23.135 Base-Backbone interact. energy: -1.338 local terms energy: -77.974891 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -0.343 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: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -100.242479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.242479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.242479 (E_RNA) where: Base-Base interactions energy: -29.111 where: short stacking energy: -27.192 Base-Backbone interact. energy: 1.198 local terms energy: -72.329369 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -3.315 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: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -381.052265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.052265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.052265 (E_RNA) where: Base-Base interactions energy: -262.334 where: short stacking energy: -117.735 Base-Backbone interact. energy: -0.001 local terms energy: -118.717454 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -377.166774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.166774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.166774 (E_RNA) where: Base-Base interactions energy: -264.226 where: short stacking energy: -111.908 Base-Backbone interact. energy: -0.047 local terms energy: -112.893902 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -378.016179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.016179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.016179 (E_RNA) where: Base-Base interactions energy: -259.555 where: short stacking energy: -114.548 Base-Backbone interact. energy: -0.091 local terms energy: -118.370647 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -370.973258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.973258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.973258 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.164 local terms energy: -117.328606 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -14.413 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: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -310.946376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.946376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.946376 (E_RNA) where: Base-Base interactions energy: -213.932 where: short stacking energy: -98.899 Base-Backbone interact. energy: -0.652 local terms energy: -96.363233 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -25.556 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -315.381137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.381137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.381137 (E_RNA) where: Base-Base interactions energy: -205.801 where: short stacking energy: -76.867 Base-Backbone interact. energy: -0.281 local terms energy: -109.298715 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -22.171 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: 358 Temperature: 1.200000 Total energy: -320.921114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.921114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.921114 (E_RNA) where: Base-Base interactions energy: -222.333 where: short stacking energy: -87.057 Base-Backbone interact. energy: -0.399 local terms energy: -98.188619 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -15.582 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: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -241.453229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.453229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.453229 (E_RNA) where: Base-Base interactions energy: -165.091 where: short stacking energy: -64.322 Base-Backbone interact. energy: -2.059 local terms energy: -74.303149 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -119.418423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.418423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.418423 (E_RNA) where: Base-Base interactions energy: -44.221 where: short stacking energy: -41.721 Base-Backbone interact. energy: -1.431 local terms energy: -73.766418 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -13.488 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: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -113.880634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.880634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.880634 (E_RNA) where: Base-Base interactions energy: -38.289 where: short stacking energy: -33.647 Base-Backbone interact. energy: -0.083 local terms energy: -75.508081 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -393.089376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.089376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.089376 (E_RNA) where: Base-Base interactions energy: -264.176 where: short stacking energy: -120.840 Base-Backbone interact. energy: -0.710 local terms energy: -128.203413 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -381.306942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.306942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.306942 (E_RNA) where: Base-Base interactions energy: -257.205 where: short stacking energy: -117.187 Base-Backbone interact. energy: -0.001 local terms energy: -124.100713 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -370.760476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.760476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.760476 (E_RNA) where: Base-Base interactions energy: -250.654 where: short stacking energy: -107.831 Base-Backbone interact. energy: -1.331 local terms energy: -118.775150 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -384.597280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.597280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.597280 (E_RNA) where: Base-Base interactions energy: -263.729 where: short stacking energy: -119.579 Base-Backbone interact. energy: 1.132 local terms energy: -121.999810 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -312.212274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.212274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.212274 (E_RNA) where: Base-Base interactions energy: -204.916 where: short stacking energy: -90.777 Base-Backbone interact. energy: -0.275 local terms energy: -107.020490 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -314.768849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.768849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.768849 (E_RNA) where: Base-Base interactions energy: -215.285 where: short stacking energy: -82.917 Base-Backbone interact. energy: -0.209 local terms energy: -99.274503 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -313.481179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.481179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.481179 (E_RNA) where: Base-Base interactions energy: -212.511 where: short stacking energy: -96.627 Base-Backbone interact. energy: -1.082 local terms energy: -99.888034 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -29.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -225.032374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.032374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.032374 (E_RNA) where: Base-Base interactions energy: -141.072 where: short stacking energy: -60.179 Base-Backbone interact. energy: -0.622 local terms energy: -83.338609 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -113.946294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.946294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.946294 (E_RNA) where: Base-Base interactions energy: -38.872 where: short stacking energy: -34.000 Base-Backbone interact. energy: -0.348 local terms energy: -74.725950 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: 0.639 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: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -109.563165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.563165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.563165 (E_RNA) where: Base-Base interactions energy: -46.442 where: short stacking energy: -45.843 Base-Backbone interact. energy: -0.371 local terms energy: -62.750664 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -9.171 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: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -393.963795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.963795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.963795 (E_RNA) where: Base-Base interactions energy: -268.531 where: short stacking energy: -122.562 Base-Backbone interact. energy: -0.082 local terms energy: -125.351022 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -385.565800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.565800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.565800 (E_RNA) where: Base-Base interactions energy: -258.951 where: short stacking energy: -120.151 Base-Backbone interact. energy: -0.039 local terms energy: -126.576219 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -35.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -376.820869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.820869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.820869 (E_RNA) where: Base-Base interactions energy: -258.828 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.177 local terms energy: -117.814978 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -370.755572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.755572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.755572 (E_RNA) where: Base-Base interactions energy: -256.861 where: short stacking energy: -114.379 Base-Backbone interact. energy: -0.629 local terms energy: -113.265277 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -10.464 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -330.330972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.330972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.330972 (E_RNA) where: Base-Base interactions energy: -221.369 where: short stacking energy: -91.607 Base-Backbone interact. energy: -0.489 local terms energy: -108.472785 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -28.744 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -311.005998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.005998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.005998 (E_RNA) where: Base-Base interactions energy: -204.198 where: short stacking energy: -90.388 Base-Backbone interact. energy: -0.473 local terms energy: -106.335707 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -29.264 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: 360 Temperature: 1.200000 Total energy: -303.216062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.216062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.216062 (E_RNA) where: Base-Base interactions energy: -205.668 where: short stacking energy: -74.761 Base-Backbone interact. energy: -0.240 local terms energy: -97.308245 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -21.525 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: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -210.572448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.572448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.572448 (E_RNA) where: Base-Base interactions energy: -131.416 where: short stacking energy: -54.598 Base-Backbone interact. energy: -1.237 local terms energy: -77.918991 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -107.327092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.327092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.327092 (E_RNA) where: Base-Base interactions energy: -37.181 where: short stacking energy: -35.600 Base-Backbone interact. energy: -0.310 local terms energy: -69.836734 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -9.839 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: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -98.856788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.856788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.856788 (E_RNA) where: Base-Base interactions energy: -31.557 where: short stacking energy: -28.918 Base-Backbone interact. energy: -0.593 local terms energy: -66.706374 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -9.871 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: 2.391 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: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -390.274405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.274405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.274405 (E_RNA) where: Base-Base interactions energy: -262.088 where: short stacking energy: -122.128 Base-Backbone interact. energy: -0.285 local terms energy: -127.901261 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -385.840815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.840815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.840815 (E_RNA) where: Base-Base interactions energy: -263.439 where: short stacking energy: -116.503 Base-Backbone interact. energy: -0.291 local terms energy: -122.111037 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -380.626675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.626675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.626675 (E_RNA) where: Base-Base interactions energy: -250.121 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.910 local terms energy: -129.594999 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -365.704164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.704164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.704164 (E_RNA) where: Base-Base interactions energy: -260.092 where: short stacking energy: -111.021 Base-Backbone interact. energy: -0.281 local terms energy: -105.330581 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -15.870 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -317.990053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.990053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.990053 (E_RNA) where: Base-Base interactions energy: -207.592 where: short stacking energy: -104.688 Base-Backbone interact. energy: -0.228 local terms energy: -110.170270 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -318.807559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.807559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.807559 (E_RNA) where: Base-Base interactions energy: -223.026 where: short stacking energy: -92.810 Base-Backbone interact. energy: -1.020 local terms energy: -94.761409 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -23.800 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: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -310.629070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.629070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.629070 (E_RNA) where: Base-Base interactions energy: -201.687 where: short stacking energy: -90.532 Base-Backbone interact. energy: -0.557 local terms energy: -108.384679 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -24.232 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: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -236.663846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.663846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.663846 (E_RNA) where: Base-Base interactions energy: -162.439 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.401 local terms energy: -73.824005 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -10.794 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: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -103.981940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.981940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.981940 (E_RNA) where: Base-Base interactions energy: -32.961 where: short stacking energy: -32.819 Base-Backbone interact. energy: -0.481 local terms energy: -70.539749 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: 2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -111.016339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.016339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.016339 (E_RNA) where: Base-Base interactions energy: -42.238 where: short stacking energy: -27.779 Base-Backbone interact. energy: -0.569 local terms energy: -68.209752 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: 6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -393.982102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.982102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.982102 (E_RNA) where: Base-Base interactions energy: -266.059 where: short stacking energy: -122.517 Base-Backbone interact. energy: -0.008 local terms energy: -127.915762 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -17.235 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: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -388.116796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.116796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.116796 (E_RNA) where: Base-Base interactions energy: -259.962 where: short stacking energy: -116.186 Base-Backbone interact. energy: -0.024 local terms energy: -128.131300 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -39.279 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: 3, replica: 9 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -378.311489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.311489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.311489 (E_RNA) where: Base-Base interactions energy: -255.450 where: short stacking energy: -119.158 Base-Backbone interact. energy: -0.413 local terms energy: -122.448671 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -34.917 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: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -371.867260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.867260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.867260 (E_RNA) where: Base-Base interactions energy: -249.112 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.099 local terms energy: -122.656387 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -35.132 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: 362 Temperature: 1.100000 Total energy: -324.722255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.722255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.722255 (E_RNA) where: Base-Base interactions energy: -221.874 where: short stacking energy: -95.187 Base-Backbone interact. energy: -0.230 local terms energy: -102.618061 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -25.691 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: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -324.093166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.093166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.093166 (E_RNA) where: Base-Base interactions energy: -216.415 where: short stacking energy: -86.681 Base-Backbone interact. energy: -0.662 local terms energy: -107.016783 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -25.905 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: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -314.665859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.665859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.665859 (E_RNA) where: Base-Base interactions energy: -206.086 where: short stacking energy: -84.381 Base-Backbone interact. energy: 0.062 local terms energy: -108.641435 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -254.216953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.216953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.216953 (E_RNA) where: Base-Base interactions energy: -160.379 where: short stacking energy: -73.744 Base-Backbone interact. energy: -0.302 local terms energy: -93.535994 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -20.121 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: 6 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -113.031056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.031056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.031056 (E_RNA) where: Base-Base interactions energy: -42.220 where: short stacking energy: -33.727 Base-Backbone interact. energy: 1.146 local terms energy: -71.957461 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -3.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -104.416965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.416965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.416965 (E_RNA) where: Base-Base interactions energy: -31.374 where: short stacking energy: -28.524 Base-Backbone interact. energy: 0.053 local terms energy: -73.096137 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.046 flat angles P-C4'-P energy: -9.557 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -395.034778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.034778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.034778 (E_RNA) where: Base-Base interactions energy: -265.159 where: short stacking energy: -118.583 Base-Backbone interact. energy: -2.039 local terms energy: -127.837120 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -18.383 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: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -390.948847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.948847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.948847 (E_RNA) where: Base-Base interactions energy: -266.555 where: short stacking energy: -118.064 Base-Backbone interact. energy: -0.225 local terms energy: -124.169104 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -376.661170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.661170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.661170 (E_RNA) where: Base-Base interactions energy: -263.869 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.005 local terms energy: -112.786615 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -326.128211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.128211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.128211 (E_RNA) where: Base-Base interactions energy: -228.656 where: short stacking energy: -89.176 Base-Backbone interact. energy: -0.423 local terms energy: -97.049498 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -350.887882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.887882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.887882 (E_RNA) where: Base-Base interactions energy: -235.705 where: short stacking energy: -99.341 Base-Backbone interact. energy: -0.043 local terms energy: -115.140256 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -313.474777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.474777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.474777 (E_RNA) where: Base-Base interactions energy: -208.407 where: short stacking energy: -87.652 Base-Backbone interact. energy: 0.454 local terms energy: -105.521924 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -25.048 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: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -319.332076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.332076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.332076 (E_RNA) where: Base-Base interactions energy: -216.438 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.062 local terms energy: -102.832057 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -242.525744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.525744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.525744 (E_RNA) where: Base-Base interactions energy: -155.526 where: short stacking energy: -55.347 Base-Backbone interact. energy: 0.138 local terms energy: -87.137905 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -9.912 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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -108.653878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.653878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.653878 (E_RNA) where: Base-Base interactions energy: -37.697 where: short stacking energy: -35.976 Base-Backbone interact. energy: -0.280 local terms energy: -70.677077 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: 0.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -103.408710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.408710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.408710 (E_RNA) where: Base-Base interactions energy: -29.741 where: short stacking energy: -30.541 Base-Backbone interact. energy: -0.351 local terms energy: -73.316400 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -8.954 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: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -394.080376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.080376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.080376 (E_RNA) where: Base-Base interactions energy: -267.172 where: short stacking energy: -122.507 Base-Backbone interact. energy: -0.034 local terms energy: -126.873756 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -38.908 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -382.658631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.658631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.658631 (E_RNA) where: Base-Base interactions energy: -254.710 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.004 local terms energy: -127.944847 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -35.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -373.658738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.658738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.658738 (E_RNA) where: Base-Base interactions energy: -248.648 where: short stacking energy: -108.677 Base-Backbone interact. energy: -0.636 local terms energy: -124.374708 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -339.616182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.616182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.616182 (E_RNA) where: Base-Base interactions energy: -223.778 where: short stacking energy: -89.169 Base-Backbone interact. energy: -0.367 local terms energy: -115.471160 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -26.170 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: 364 Temperature: 1.100000 Total energy: -363.716021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.716021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.716021 (E_RNA) where: Base-Base interactions energy: -245.961 where: short stacking energy: -109.937 Base-Backbone interact. energy: -0.019 local terms energy: -117.736030 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -18.169 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: 6, replica: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -330.893518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.893518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.893518 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.301 local terms energy: -112.413134 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -29.166 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: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -276.201241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.201241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.201241 (E_RNA) where: Base-Base interactions energy: -179.587 where: short stacking energy: -85.015 Base-Backbone interact. energy: -0.491 local terms energy: -96.123153 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -23.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -284.059069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.059069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.059069 (E_RNA) where: Base-Base interactions energy: -193.909 where: short stacking energy: -88.686 Base-Backbone interact. energy: -0.107 local terms energy: -90.042710 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -14.827 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: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -126.674800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.674800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.674800 (E_RNA) where: Base-Base interactions energy: -66.471 where: short stacking energy: -41.501 Base-Backbone interact. energy: 0.064 local terms energy: -60.267350 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -12.440 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: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -108.357883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.357883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.357883 (E_RNA) where: Base-Base interactions energy: -38.225 where: short stacking energy: -33.313 Base-Backbone interact. energy: 0.254 local terms energy: -70.387357 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.841 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: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -394.115227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.115227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.115227 (E_RNA) where: Base-Base interactions energy: -268.370 where: short stacking energy: -118.120 Base-Backbone interact. energy: -0.413 local terms energy: -125.331902 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -387.153818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.153818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.153818 (E_RNA) where: Base-Base interactions energy: -262.448 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.048 local terms energy: -124.657660 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -379.932801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.932801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.932801 (E_RNA) where: Base-Base interactions energy: -258.406 where: short stacking energy: -111.160 Base-Backbone interact. energy: -0.632 local terms energy: -120.894952 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -382.316238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.316238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.316238 (E_RNA) where: Base-Base interactions energy: -256.092 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.002 local terms energy: -126.221916 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -313.023855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.023855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.023855 (E_RNA) where: Base-Base interactions energy: -210.823 where: short stacking energy: -92.482 Base-Backbone interact. energy: -0.532 local terms energy: -101.668320 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -23.503 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -347.799253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.799253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.799253 (E_RNA) where: Base-Base interactions energy: -243.948 where: short stacking energy: -105.686 Base-Backbone interact. energy: -0.012 local terms energy: -103.839690 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -261.865244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.865244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.865244 (E_RNA) where: Base-Base interactions energy: -175.962 where: short stacking energy: -73.696 Base-Backbone interact. energy: 0.182 local terms energy: -86.085473 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -20.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -266.633271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.633271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.633271 (E_RNA) where: Base-Base interactions energy: -168.860 where: short stacking energy: -62.755 Base-Backbone interact. energy: -0.372 local terms energy: -97.401131 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -15.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -114.186909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.186909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.186909 (E_RNA) where: Base-Base interactions energy: -39.779 where: short stacking energy: -30.283 Base-Backbone interact. energy: -0.466 local terms energy: -73.941495 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -1.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -101.063664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.063664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.063664 (E_RNA) where: Base-Base interactions energy: -38.326 where: short stacking energy: -27.898 Base-Backbone interact. energy: -0.708 local terms energy: -62.028909 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -7.077 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: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -392.443305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.443305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.443305 (E_RNA) where: Base-Base interactions energy: -263.317 where: short stacking energy: -123.910 Base-Backbone interact. energy: -0.007 local terms energy: -129.119262 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -387.256017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.256017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.256017 (E_RNA) where: Base-Base interactions energy: -262.769 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.005 local terms energy: -124.481941 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -380.507051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.507051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.507051 (E_RNA) where: Base-Base interactions energy: -258.432 where: short stacking energy: -114.806 Base-Backbone interact. energy: -0.033 local terms energy: -122.042327 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -373.959913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.959913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.959913 (E_RNA) where: Base-Base interactions energy: -256.759 where: short stacking energy: -106.988 Base-Backbone interact. energy: -0.001 local terms energy: -117.200057 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -19.688 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -359.057535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.057535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.057535 (E_RNA) where: Base-Base interactions energy: -247.285 where: short stacking energy: -111.476 Base-Backbone interact. energy: 0.722 local terms energy: -112.494018 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -320.781746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.781746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.781746 (E_RNA) where: Base-Base interactions energy: -211.799 where: short stacking energy: -97.946 Base-Backbone interact. energy: -0.155 local terms energy: -108.827448 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -24.339 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -299.135332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.135332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.135332 (E_RNA) where: Base-Base interactions energy: -202.342 where: short stacking energy: -74.347 Base-Backbone interact. energy: -0.247 local terms energy: -96.546630 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -19.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -234.691136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.691136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.691136 (E_RNA) where: Base-Base interactions energy: -156.956 where: short stacking energy: -50.554 Base-Backbone interact. energy: 1.382 local terms energy: -79.116648 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -166.338557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.338557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.338557 (E_RNA) where: Base-Base interactions energy: -89.983 where: short stacking energy: -47.975 Base-Backbone interact. energy: -0.924 local terms energy: -75.431735 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -8.894 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: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -110.005967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.005967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.005967 (E_RNA) where: Base-Base interactions energy: -41.963 where: short stacking energy: -38.632 Base-Backbone interact. energy: 3.174 local terms energy: -71.217040 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -11.214 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -384.860594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.860594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.860594 (E_RNA) where: Base-Base interactions energy: -257.875 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.575 local terms energy: -126.409946 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -393.527055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.527055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.527055 (E_RNA) where: Base-Base interactions energy: -266.177 where: short stacking energy: -118.983 Base-Backbone interact. energy: -0.332 local terms energy: -127.018034 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -377.652725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.652725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.652725 (E_RNA) where: Base-Base interactions energy: -261.281 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.660 local terms energy: -115.711439 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -12.224 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: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -373.378473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.378473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.378473 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -107.099 Base-Backbone interact. energy: -1.224 local terms energy: -124.907112 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -38.242 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -370.593550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.593550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.593550 (E_RNA) where: Base-Base interactions energy: -252.077 where: short stacking energy: -112.332 Base-Backbone interact. energy: -0.179 local terms energy: -118.338262 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -33.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -296.787293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.787293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.787293 (E_RNA) where: Base-Base interactions energy: -202.226 where: short stacking energy: -88.290 Base-Backbone interact. energy: -0.136 local terms energy: -94.425496 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -316.129663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.129663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.129663 (E_RNA) where: Base-Base interactions energy: -205.200 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.064 local terms energy: -110.865316 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -217.870474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.870474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.870474 (E_RNA) where: Base-Base interactions energy: -144.455 where: short stacking energy: -67.739 Base-Backbone interact. energy: 0.206 local terms energy: -73.620701 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -11.351 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -184.419397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.419397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.419397 (E_RNA) where: Base-Base interactions energy: -103.254 where: short stacking energy: -60.852 Base-Backbone interact. energy: -0.404 local terms energy: -80.762241 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -102.782986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.782986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.782986 (E_RNA) where: Base-Base interactions energy: -37.112 where: short stacking energy: -31.757 Base-Backbone interact. energy: 0.107 local terms energy: -65.778150 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -14.189 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: 368 Temperature: 0.900000 Total energy: -387.723791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.723791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.723791 (E_RNA) where: Base-Base interactions energy: -266.393 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.005 local terms energy: -121.325868 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -383.526271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.526271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.526271 (E_RNA) where: Base-Base interactions energy: -263.634 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.000 local terms energy: -119.892665 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -370.830731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.830731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.830731 (E_RNA) where: Base-Base interactions energy: -255.510 where: short stacking energy: -109.165 Base-Backbone interact. energy: -0.240 local terms energy: -115.080384 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -353.575849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.575849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.575849 (E_RNA) where: Base-Base interactions energy: -236.935 where: short stacking energy: -104.247 Base-Backbone interact. energy: -1.499 local terms energy: -115.141667 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -320.117315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.117315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.117315 (E_RNA) where: Base-Base interactions energy: -230.651 where: short stacking energy: -85.302 Base-Backbone interact. energy: -0.530 local terms energy: -88.936350 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -25.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -352.350774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.350774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.350774 (E_RNA) where: Base-Base interactions energy: -240.948 where: short stacking energy: -113.194 Base-Backbone interact. energy: -0.161 local terms energy: -111.241729 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -33.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -310.752141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.752141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.752141 (E_RNA) where: Base-Base interactions energy: -207.387 where: short stacking energy: -92.705 Base-Backbone interact. energy: -0.168 local terms energy: -103.197223 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -213.653528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.653528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.653528 (E_RNA) where: Base-Base interactions energy: -129.102 where: short stacking energy: -55.817 Base-Backbone interact. energy: -0.397 local terms energy: -84.154485 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -7.901 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: 368 Temperature: 1.300000 Total energy: -175.471727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.471727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.471727 (E_RNA) where: Base-Base interactions energy: -112.780 where: short stacking energy: -43.816 Base-Backbone interact. energy: 0.140 local terms energy: -62.831736 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -7.701 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -112.416595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.416595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.416595 (E_RNA) where: Base-Base interactions energy: -45.575 where: short stacking energy: -25.231 Base-Backbone interact. energy: 3.166 local terms energy: -70.007198 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -9.428 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: 0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -390.318897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.318897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.318897 (E_RNA) where: Base-Base interactions energy: -268.131 where: short stacking energy: -116.396 Base-Backbone interact. energy: -0.299 local terms energy: -121.888565 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -18.994 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: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -382.479525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.479525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.479525 (E_RNA) where: Base-Base interactions energy: -265.067 where: short stacking energy: -116.092 Base-Backbone interact. energy: -0.453 local terms energy: -116.959919 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -37.074 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: 369 Temperature: 1.000000 Total energy: -377.638355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.638355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.638355 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -106.584 Base-Backbone interact. energy: -0.237 local terms energy: -120.701593 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -30.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -345.790281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.790281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.790281 (E_RNA) where: Base-Base interactions energy: -231.100 where: short stacking energy: -91.406 Base-Backbone interact. energy: -0.536 local terms energy: -114.154809 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -29.068 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: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -359.861589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.861589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.861589 (E_RNA) where: Base-Base interactions energy: -239.316 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.802 local terms energy: -119.743497 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -32.186 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: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -359.001928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.001928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.001928 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.002 local terms energy: -106.237801 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -31.632 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: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -328.147477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.147477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.147477 (E_RNA) where: Base-Base interactions energy: -225.458 where: short stacking energy: -88.174 Base-Backbone interact. energy: -0.700 local terms energy: -101.989639 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -217.203056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.203056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.203056 (E_RNA) where: Base-Base interactions energy: -128.044 where: short stacking energy: -64.926 Base-Backbone interact. energy: 0.009 local terms energy: -89.169012 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -12.975 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -122.725192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.725192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.725192 (E_RNA) where: Base-Base interactions energy: -50.253 where: short stacking energy: -42.353 Base-Backbone interact. energy: -0.267 local terms energy: -72.204788 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -23.488 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -115.426597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.426597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.426597 (E_RNA) where: Base-Base interactions energy: -39.274 where: short stacking energy: -37.342 Base-Backbone interact. energy: -0.131 local terms energy: -76.021593 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -1.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -391.229576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.229576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.229576 (E_RNA) where: Base-Base interactions energy: -258.781 where: short stacking energy: -116.528 Base-Backbone interact. energy: -0.132 local terms energy: -132.316928 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -21.790 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: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -383.947689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.947689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.947689 (E_RNA) where: Base-Base interactions energy: -257.485 where: short stacking energy: -119.430 Base-Backbone interact. energy: -0.018 local terms energy: -126.445276 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -379.794933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.794933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.794933 (E_RNA) where: Base-Base interactions energy: -250.518 where: short stacking energy: -106.134 Base-Backbone interact. energy: -0.354 local terms energy: -128.922797 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -349.333236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.333236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.333236 (E_RNA) where: Base-Base interactions energy: -240.116 where: short stacking energy: -97.112 Base-Backbone interact. energy: -0.792 local terms energy: -108.425159 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -349.630486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.630486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.630486 (E_RNA) where: Base-Base interactions energy: -231.329 where: short stacking energy: -98.980 Base-Backbone interact. energy: -0.677 local terms energy: -117.624958 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -352.850996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.850996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.850996 (E_RNA) where: Base-Base interactions energy: -234.857 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.688 local terms energy: -117.305828 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -17.992 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -309.377668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.377668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.377668 (E_RNA) where: Base-Base interactions energy: -208.041 where: short stacking energy: -88.084 Base-Backbone interact. energy: -0.159 local terms energy: -101.178525 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -24.838 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -199.295387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.295387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.295387 (E_RNA) where: Base-Base interactions energy: -120.723 where: short stacking energy: -59.111 Base-Backbone interact. energy: 1.500 local terms energy: -80.072483 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -4.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -122.573228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.573228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.573228 (E_RNA) where: Base-Base interactions energy: -44.247 where: short stacking energy: -44.096 Base-Backbone interact. energy: -0.113 local terms energy: -78.213783 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -118.268222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.268222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.268222 (E_RNA) where: Base-Base interactions energy: -55.692 where: short stacking energy: -21.600 Base-Backbone interact. energy: 1.650 local terms energy: -64.226072 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: 0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -398.617441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.617441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.617441 (E_RNA) where: Base-Base interactions energy: -270.796 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.001 local terms energy: -127.820246 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.232 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: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -385.147270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.147270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.147270 (E_RNA) where: Base-Base interactions energy: -260.652 where: short stacking energy: -123.354 Base-Backbone interact. energy: -0.032 local terms energy: -124.462848 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -380.411888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.411888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.411888 (E_RNA) where: Base-Base interactions energy: -263.792 where: short stacking energy: -128.115 Base-Backbone interact. energy: -0.041 local terms energy: -116.578282 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.483 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -356.832134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.832134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.832134 (E_RNA) where: Base-Base interactions energy: -248.109 where: short stacking energy: -104.533 Base-Backbone interact. energy: -0.069 local terms energy: -108.654146 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -341.127848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.127848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.127848 (E_RNA) where: Base-Base interactions energy: -229.546 where: short stacking energy: -90.592 Base-Backbone interact. energy: 0.605 local terms energy: -112.187573 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -17.988 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: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -359.552244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.552244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.552244 (E_RNA) where: Base-Base interactions energy: -247.849 where: short stacking energy: -110.810 Base-Backbone interact. energy: -0.387 local terms energy: -111.316598 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -339.194005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.194005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.194005 (E_RNA) where: Base-Base interactions energy: -236.518 where: short stacking energy: -96.699 Base-Backbone interact. energy: -0.080 local terms energy: -102.595570 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -28.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -194.067092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.067092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.067092 (E_RNA) where: Base-Base interactions energy: -112.078 where: short stacking energy: -46.988 Base-Backbone interact. energy: 0.016 local terms energy: -82.004764 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -9.423 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: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -113.158369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.158369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.158369 (E_RNA) where: Base-Base interactions energy: -46.941 where: short stacking energy: -38.816 Base-Backbone interact. energy: -0.499 local terms energy: -65.717877 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: 3.197 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: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -120.712591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.712591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.712591 (E_RNA) where: Base-Base interactions energy: -50.461 where: short stacking energy: -49.706 Base-Backbone interact. energy: 0.183 local terms energy: -70.433878 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -396.394824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.394824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.394824 (E_RNA) where: Base-Base interactions energy: -268.466 where: short stacking energy: -119.816 Base-Backbone interact. energy: -0.006 local terms energy: -127.922855 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -16.076 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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -398.443349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.443349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.443349 (E_RNA) where: Base-Base interactions energy: -270.914 where: short stacking energy: -120.388 Base-Backbone interact. energy: -2.469 local terms energy: -125.060135 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -376.548369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.548369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.548369 (E_RNA) where: Base-Base interactions energy: -256.068 where: short stacking energy: -108.337 Base-Backbone interact. energy: -0.005 local terms energy: -120.475835 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -381.260978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.260978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.260978 (E_RNA) where: Base-Base interactions energy: -255.491 where: short stacking energy: -119.585 Base-Backbone interact. energy: -0.020 local terms energy: -125.749273 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -355.453650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.453650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.453650 (E_RNA) where: Base-Base interactions energy: -246.260 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.246 local terms energy: -108.948054 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -29.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -325.189272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.189272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.189272 (E_RNA) where: Base-Base interactions energy: -220.974 where: short stacking energy: -91.883 Base-Backbone interact. energy: 0.767 local terms energy: -104.982401 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -327.111903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.111903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.111903 (E_RNA) where: Base-Base interactions energy: -227.810 where: short stacking energy: -88.689 Base-Backbone interact. energy: -0.062 local terms energy: -99.240146 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -179.038887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.038887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.038887 (E_RNA) where: Base-Base interactions energy: -94.207 where: short stacking energy: -51.325 Base-Backbone interact. energy: -0.213 local terms energy: -84.618300 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -7.887 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: 9, replica: 6 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -136.735213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.735213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.735213 (E_RNA) where: Base-Base interactions energy: -55.646 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.063 local terms energy: -81.025956 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -117.240644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.240644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.240644 (E_RNA) where: Base-Base interactions energy: -46.497 where: short stacking energy: -38.804 Base-Backbone interact. energy: -0.343 local terms energy: -70.400694 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -392.004848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.004848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.004848 (E_RNA) where: Base-Base interactions energy: -261.820 where: short stacking energy: -116.573 Base-Backbone interact. energy: -0.110 local terms energy: -130.075033 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -36.038 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: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -394.903574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.903574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.903574 (E_RNA) where: Base-Base interactions energy: -271.647 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.001 local terms energy: -123.255393 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -381.934540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.934540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.934540 (E_RNA) where: Base-Base interactions energy: -259.442 where: short stacking energy: -115.380 Base-Backbone interact. energy: -0.024 local terms energy: -122.468335 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -364.156850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.156850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.156850 (E_RNA) where: Base-Base interactions energy: -252.029 where: short stacking energy: -109.895 Base-Backbone interact. energy: -0.087 local terms energy: -112.040453 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -358.204799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.204799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.204799 (E_RNA) where: Base-Base interactions energy: -235.980 where: short stacking energy: -100.562 Base-Backbone interact. energy: 0.140 local terms energy: -122.365344 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -345.375182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.375182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.375182 (E_RNA) where: Base-Base interactions energy: -239.251 where: short stacking energy: -105.307 Base-Backbone interact. energy: -0.729 local terms energy: -105.395856 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -300.480770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.480770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.480770 (E_RNA) where: Base-Base interactions energy: -191.438 where: short stacking energy: -88.915 Base-Backbone interact. energy: -0.078 local terms energy: -108.965189 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -213.064982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.064982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.064982 (E_RNA) where: Base-Base interactions energy: -135.350 where: short stacking energy: -69.469 Base-Backbone interact. energy: 2.428 local terms energy: -80.143798 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -127.102371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.102371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.102371 (E_RNA) where: Base-Base interactions energy: -51.801 where: short stacking energy: -42.479 Base-Backbone interact. energy: -2.062 local terms energy: -73.238979 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -105.114368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.114368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.114368 (E_RNA) where: Base-Base interactions energy: -29.833 where: short stacking energy: -29.542 Base-Backbone interact. energy: -0.087 local terms energy: -75.193598 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: 0.435 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: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -405.201147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.201147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.201147 (E_RNA) where: Base-Base interactions energy: -276.398 where: short stacking energy: -117.376 Base-Backbone interact. energy: -0.006 local terms energy: -128.797110 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -34.295 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: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -388.434593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.434593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.434593 (E_RNA) where: Base-Base interactions energy: -255.894 where: short stacking energy: -120.204 Base-Backbone interact. energy: -0.516 local terms energy: -132.024758 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -372.686965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.686965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.686965 (E_RNA) where: Base-Base interactions energy: -254.733 where: short stacking energy: -114.713 Base-Backbone interact. energy: 1.541 local terms energy: -119.494902 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -372.484973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.484973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.484973 (E_RNA) where: Base-Base interactions energy: -253.674 where: short stacking energy: -111.250 Base-Backbone interact. energy: -0.065 local terms energy: -118.746912 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -18.760 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: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -338.746569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.746569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.746569 (E_RNA) where: Base-Base interactions energy: -224.817 where: short stacking energy: -95.490 Base-Backbone interact. energy: -0.127 local terms energy: -113.802943 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -26.696 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -369.357317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.357317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.357317 (E_RNA) where: Base-Base interactions energy: -254.079 where: short stacking energy: -114.443 Base-Backbone interact. energy: -0.266 local terms energy: -115.012181 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -32.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -292.044297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.044297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.044297 (E_RNA) where: Base-Base interactions energy: -193.531 where: short stacking energy: -85.306 Base-Backbone interact. energy: -0.110 local terms energy: -98.402848 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -215.200332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.200332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.200332 (E_RNA) where: Base-Base interactions energy: -126.069 where: short stacking energy: -59.078 Base-Backbone interact. energy: 0.123 local terms energy: -89.254303 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -13.227 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: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -123.114783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.114783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.114783 (E_RNA) where: Base-Base interactions energy: -48.942 where: short stacking energy: -48.263 Base-Backbone interact. energy: -0.271 local terms energy: -73.901429 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -112.795943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.795943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.795943 (E_RNA) where: Base-Base interactions energy: -43.513 where: short stacking energy: -35.913 Base-Backbone interact. energy: -0.036 local terms energy: -69.247014 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -10.666 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -392.825566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.825566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.825566 (E_RNA) where: Base-Base interactions energy: -265.824 where: short stacking energy: -123.176 Base-Backbone interact. energy: -0.001 local terms energy: -126.999987 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -394.147961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.147961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.147961 (E_RNA) where: Base-Base interactions energy: -266.240 where: short stacking energy: -126.146 Base-Backbone interact. energy: -0.021 local terms energy: -127.886496 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -376.171442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.171442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.171442 (E_RNA) where: Base-Base interactions energy: -246.546 where: short stacking energy: -117.373 Base-Backbone interact. energy: -0.388 local terms energy: -129.237099 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -17.013 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: 4, replica: 8 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -365.489749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.489749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.489749 (E_RNA) where: Base-Base interactions energy: -252.021 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.159 local terms energy: -113.309410 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -35.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -340.091200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.091200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.091200 (E_RNA) where: Base-Base interactions energy: -236.901 where: short stacking energy: -94.897 Base-Backbone interact. energy: -0.368 local terms energy: -102.821672 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -345.860670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.860670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.860670 (E_RNA) where: Base-Base interactions energy: -239.562 where: short stacking energy: -100.656 Base-Backbone interact. energy: 3.149 local terms energy: -109.447932 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -28.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -280.499005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.499005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.499005 (E_RNA) where: Base-Base interactions energy: -187.604 where: short stacking energy: -85.023 Base-Backbone interact. energy: -0.230 local terms energy: -92.665455 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -211.086320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.086320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.086320 (E_RNA) where: Base-Base interactions energy: -124.023 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.541 local terms energy: -86.523184 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -12.397 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: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -115.665899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.665899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.665899 (E_RNA) where: Base-Base interactions energy: -36.231 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.194 local terms energy: -79.240262 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -6.266 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -100.629722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.629722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.629722 (E_RNA) where: Base-Base interactions energy: -31.262 where: short stacking energy: -23.748 Base-Backbone interact. energy: -0.616 local terms energy: -68.752267 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: 2.029 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: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -395.968489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.968489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.968489 (E_RNA) where: Base-Base interactions energy: -266.121 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.414 local terms energy: -129.433321 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -390.395020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.395020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.395020 (E_RNA) where: Base-Base interactions energy: -258.735 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.012 local terms energy: -131.648425 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -386.263504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.263504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.263504 (E_RNA) where: Base-Base interactions energy: -270.106 where: short stacking energy: -123.574 Base-Backbone interact. energy: -0.280 local terms energy: -115.876812 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -374.541237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.541237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.541237 (E_RNA) where: Base-Base interactions energy: -250.285 where: short stacking energy: -104.721 Base-Backbone interact. energy: -0.112 local terms energy: -124.143711 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -362.472434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.472434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.472434 (E_RNA) where: Base-Base interactions energy: -259.800 where: short stacking energy: -112.858 Base-Backbone interact. energy: 0.678 local terms energy: -103.350370 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -10.011 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: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -332.257718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.257718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.257718 (E_RNA) where: Base-Base interactions energy: -232.726 where: short stacking energy: -101.614 Base-Backbone interact. energy: 0.846 local terms energy: -100.377221 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -29.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -255.992393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.992393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.992393 (E_RNA) where: Base-Base interactions energy: -166.970 where: short stacking energy: -71.022 Base-Backbone interact. energy: 2.952 local terms energy: -91.973636 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -16.160 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -235.320924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.320924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.320924 (E_RNA) where: Base-Base interactions energy: -144.118 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.029 local terms energy: -91.173946 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -114.860644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.860644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.860644 (E_RNA) where: Base-Base interactions energy: -35.850 where: short stacking energy: -24.169 Base-Backbone interact. energy: -0.443 local terms energy: -78.567616 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: 9.503 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -112.597394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.597394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.597394 (E_RNA) where: Base-Base interactions energy: -49.799 where: short stacking energy: -34.242 Base-Backbone interact. energy: -0.242 local terms energy: -62.556866 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: 0.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -395.916968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.916968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.916968 (E_RNA) where: Base-Base interactions energy: -265.726 where: short stacking energy: -121.069 Base-Backbone interact. energy: -0.807 local terms energy: -129.383617 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.093 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: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -384.012514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.012514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.012514 (E_RNA) where: Base-Base interactions energy: -260.356 where: short stacking energy: -111.538 Base-Backbone interact. energy: -0.400 local terms energy: -123.256344 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -377.912792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.912792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.912792 (E_RNA) where: Base-Base interactions energy: -256.936 where: short stacking energy: -115.977 Base-Backbone interact. energy: -0.290 local terms energy: -120.686632 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -36.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -361.840077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.840077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.840077 (E_RNA) where: Base-Base interactions energy: -243.995 where: short stacking energy: -101.428 Base-Backbone interact. energy: -0.015 local terms energy: -117.829972 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -358.561094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.561094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.561094 (E_RNA) where: Base-Base interactions energy: -246.068 where: short stacking energy: -109.410 Base-Backbone interact. energy: -0.004 local terms energy: -112.489490 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -314.696652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.696652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.696652 (E_RNA) where: Base-Base interactions energy: -215.642 where: short stacking energy: -93.053 Base-Backbone interact. energy: -0.144 local terms energy: -98.910773 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -227.445254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.445254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.445254 (E_RNA) where: Base-Base interactions energy: -145.926 where: short stacking energy: -51.044 Base-Backbone interact. energy: -0.120 local terms energy: -81.399342 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -9.774 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: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -274.781266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.781266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.781266 (E_RNA) where: Base-Base interactions energy: -171.639 where: short stacking energy: -69.041 Base-Backbone interact. energy: -0.636 local terms energy: -102.506252 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -22.597 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: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -103.180379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.180379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.180379 (E_RNA) where: Base-Base interactions energy: -28.326 where: short stacking energy: -27.644 Base-Backbone interact. energy: 0.141 local terms energy: -74.994641 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: 5.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -113.411672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.411672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.411672 (E_RNA) where: Base-Base interactions energy: -37.889 where: short stacking energy: -37.889 Base-Backbone interact. energy: -0.061 local terms energy: -75.461643 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -5.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -394.446851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.446851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.446851 (E_RNA) where: Base-Base interactions energy: -274.402 where: short stacking energy: -130.229 Base-Backbone interact. energy: -0.362 local terms energy: -119.683593 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -37.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -386.968727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.968727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.968727 (E_RNA) where: Base-Base interactions energy: -260.679 where: short stacking energy: -121.123 Base-Backbone interact. energy: -0.324 local terms energy: -125.965721 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -372.825414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.825414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.825414 (E_RNA) where: Base-Base interactions energy: -254.887 where: short stacking energy: -107.671 Base-Backbone interact. energy: -0.151 local terms energy: -117.787344 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -17.018 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: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -365.154172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.154172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.154172 (E_RNA) where: Base-Base interactions energy: -254.648 where: short stacking energy: -118.500 Base-Backbone interact. energy: 0.843 local terms energy: -111.349194 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -376.687780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.687780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.687780 (E_RNA) where: Base-Base interactions energy: -255.278 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.791 local terms energy: -120.619072 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -324.078328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.078328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.078328 (E_RNA) where: Base-Base interactions energy: -232.035 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.611 local terms energy: -91.431924 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -24.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -263.546669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.546669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.546669 (E_RNA) where: Base-Base interactions energy: -168.499 where: short stacking energy: -75.742 Base-Backbone interact. energy: -0.180 local terms energy: -94.867791 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -207.924850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.924850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.924850 (E_RNA) where: Base-Base interactions energy: -128.080 where: short stacking energy: -59.799 Base-Backbone interact. energy: -0.199 local terms energy: -79.645546 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -102.115203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.115203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.115203 (E_RNA) where: Base-Base interactions energy: -26.525 where: short stacking energy: -14.580 Base-Backbone interact. energy: 1.935 local terms energy: -77.524661 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -107.424329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.424329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.424329 (E_RNA) where: Base-Base interactions energy: -48.057 where: short stacking energy: -42.320 Base-Backbone interact. energy: -0.098 local terms energy: -59.269058 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -392.001457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.001457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.001457 (E_RNA) where: Base-Base interactions energy: -268.674 where: short stacking energy: -115.953 Base-Backbone interact. energy: -0.647 local terms energy: -122.680935 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -381.558847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.558847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.558847 (E_RNA) where: Base-Base interactions energy: -257.322 where: short stacking energy: -112.628 Base-Backbone interact. energy: -0.072 local terms energy: -124.164156 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -19.915 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: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -378.191327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.191327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.191327 (E_RNA) where: Base-Base interactions energy: -253.116 where: short stacking energy: -106.084 Base-Backbone interact. energy: -0.104 local terms energy: -124.971282 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -371.649875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.649875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.649875 (E_RNA) where: Base-Base interactions energy: -253.776 where: short stacking energy: -109.278 Base-Backbone interact. energy: -0.889 local terms energy: -116.984520 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -19.011 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: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -363.330731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.330731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.330731 (E_RNA) where: Base-Base interactions energy: -250.878 where: short stacking energy: -107.948 Base-Backbone interact. energy: -0.078 local terms energy: -112.375290 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -17.926 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: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -314.981796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.981796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.981796 (E_RNA) where: Base-Base interactions energy: -215.089 where: short stacking energy: -82.989 Base-Backbone interact. energy: -1.449 local terms energy: -98.443746 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -260.860333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.860333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.860333 (E_RNA) where: Base-Base interactions energy: -175.398 where: short stacking energy: -68.705 Base-Backbone interact. energy: 0.009 local terms energy: -85.470952 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -219.570601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.570601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.570601 (E_RNA) where: Base-Base interactions energy: -136.008 where: short stacking energy: -57.411 Base-Backbone interact. energy: -0.701 local terms energy: -82.861209 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -104.546205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.546205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.546205 (E_RNA) where: Base-Base interactions energy: -36.663 where: short stacking energy: -33.899 Base-Backbone interact. energy: -0.084 local terms energy: -67.798503 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -111.272297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.272297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.272297 (E_RNA) where: Base-Base interactions energy: -45.118 where: short stacking energy: -33.771 Base-Backbone interact. energy: -0.522 local terms energy: -65.632580 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: 0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -392.472880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.472880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.472880 (E_RNA) where: Base-Base interactions energy: -273.504 where: short stacking energy: -121.147 Base-Backbone interact. energy: -0.308 local terms energy: -118.661476 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -386.175074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.175074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.175074 (E_RNA) where: Base-Base interactions energy: -265.445 where: short stacking energy: -117.384 Base-Backbone interact. energy: -0.298 local terms energy: -120.432720 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -375.202489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.202489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.202489 (E_RNA) where: Base-Base interactions energy: -257.853 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.090 local terms energy: -117.259663 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -33.793 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -367.868007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.868007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.868007 (E_RNA) where: Base-Base interactions energy: -241.212 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.852 local terms energy: -125.803785 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -32.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -361.289698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.289698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.289698 (E_RNA) where: Base-Base interactions energy: -235.662 where: short stacking energy: -105.204 Base-Backbone interact. energy: -0.095 local terms energy: -125.533283 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -30.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -325.149828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.149828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.149828 (E_RNA) where: Base-Base interactions energy: -225.663 where: short stacking energy: -84.581 Base-Backbone interact. energy: -0.326 local terms energy: -99.161387 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -254.403723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.403723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.403723 (E_RNA) where: Base-Base interactions energy: -160.546 where: short stacking energy: -61.731 Base-Backbone interact. energy: -0.165 local terms energy: -93.692152 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -18.825 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: 380 Temperature: 1.250000 Total energy: -231.019527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.019527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.019527 (E_RNA) where: Base-Base interactions energy: -142.249 where: short stacking energy: -65.528 Base-Backbone interact. energy: 0.123 local terms energy: -88.893043 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -114.018507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.018507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.018507 (E_RNA) where: Base-Base interactions energy: -51.959 where: short stacking energy: -38.042 Base-Backbone interact. energy: -0.289 local terms energy: -61.771133 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -2.732 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: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -112.253197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.253197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.253197 (E_RNA) where: Base-Base interactions energy: -41.839 where: short stacking energy: -33.620 Base-Backbone interact. energy: -0.358 local terms energy: -70.056497 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -384.711592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.711592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.711592 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -117.833 Base-Backbone interact. energy: -0.663 local terms energy: -123.405881 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -23.998 flat angles P-C4'-P energy: -20.238 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: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -381.747350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.747350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.747350 (E_RNA) where: Base-Base interactions energy: -246.533 where: short stacking energy: -113.421 Base-Backbone interact. energy: -1.384 local terms energy: -133.829907 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -381.974988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.974988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.974988 (E_RNA) where: Base-Base interactions energy: -263.598 where: short stacking energy: -118.180 Base-Backbone interact. energy: -0.242 local terms energy: -118.134875 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -34.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -379.293034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.293034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.293034 (E_RNA) where: Base-Base interactions energy: -253.732 where: short stacking energy: -113.730 Base-Backbone interact. energy: -0.001 local terms energy: -125.560367 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -37.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -363.643268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.643268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.643268 (E_RNA) where: Base-Base interactions energy: -247.447 where: short stacking energy: -111.668 Base-Backbone interact. energy: -0.130 local terms energy: -116.065457 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -12.641 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: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -322.535273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.535273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.535273 (E_RNA) where: Base-Base interactions energy: -221.234 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.347 local terms energy: -100.954133 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -25.305 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: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -264.877207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.877207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.877207 (E_RNA) where: Base-Base interactions energy: -179.842 where: short stacking energy: -70.222 Base-Backbone interact. energy: -0.883 local terms energy: -84.152379 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -19.276 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -253.687330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.687330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.687330 (E_RNA) where: Base-Base interactions energy: -164.639 where: short stacking energy: -74.200 Base-Backbone interact. energy: -0.623 local terms energy: -88.425397 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -13.819 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -15.215 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -110.179276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.179276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.179276 (E_RNA) where: Base-Base interactions energy: -36.349 where: short stacking energy: -32.359 Base-Backbone interact. energy: -1.112 local terms energy: -72.717550 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: 1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -111.587709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.587709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.587709 (E_RNA) where: Base-Base interactions energy: -36.658 where: short stacking energy: -36.658 Base-Backbone interact. energy: -0.194 local terms energy: -74.735042 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: 1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -405.502436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.502436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.502436 (E_RNA) where: Base-Base interactions energy: -277.817 where: short stacking energy: -131.232 Base-Backbone interact. energy: -0.001 local terms energy: -127.683751 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -388.100556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.100556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.100556 (E_RNA) where: Base-Base interactions energy: -257.951 where: short stacking energy: -119.598 Base-Backbone interact. energy: -0.007 local terms energy: -130.142761 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -39.619 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: 382 Temperature: 1.000000 Total energy: -376.775677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.775677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.775677 (E_RNA) where: Base-Base interactions energy: -257.406 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.654 local terms energy: -118.715737 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -375.158768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.158768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.158768 (E_RNA) where: Base-Base interactions energy: -257.735 where: short stacking energy: -109.073 Base-Backbone interact. energy: -0.365 local terms energy: -117.059063 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -365.796182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.796182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.796182 (E_RNA) where: Base-Base interactions energy: -247.341 where: short stacking energy: -114.744 Base-Backbone interact. energy: -0.002 local terms energy: -118.453132 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.322 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: 6, replica: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -322.683914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.683914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.683914 (E_RNA) where: Base-Base interactions energy: -220.071 where: short stacking energy: -91.316 Base-Backbone interact. energy: -0.225 local terms energy: -102.388739 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -22.131 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -283.240709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.240709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.240709 (E_RNA) where: Base-Base interactions energy: -183.583 where: short stacking energy: -71.029 Base-Backbone interact. energy: -0.949 local terms energy: -98.708647 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -266.300894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.300894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.300894 (E_RNA) where: Base-Base interactions energy: -175.030 where: short stacking energy: -71.924 Base-Backbone interact. energy: -0.700 local terms energy: -90.571586 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -110.948950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.948950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.948950 (E_RNA) where: Base-Base interactions energy: -36.729 where: short stacking energy: -36.729 Base-Backbone interact. energy: -2.071 local terms energy: -72.148976 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -110.144357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.144357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.144357 (E_RNA) where: Base-Base interactions energy: -42.217 where: short stacking energy: -35.102 Base-Backbone interact. energy: 0.879 local terms energy: -68.806433 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -5.718 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: 383 Temperature: 0.900000 Total energy: -388.580061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.580061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.580061 (E_RNA) where: Base-Base interactions energy: -265.729 where: short stacking energy: -117.973 Base-Backbone interact. energy: -0.283 local terms energy: -122.568186 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -381.679695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.679695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.679695 (E_RNA) where: Base-Base interactions energy: -253.573 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.340 local terms energy: -127.766979 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -35.862 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: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -371.378846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.378846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.378846 (E_RNA) where: Base-Base interactions energy: -257.613 where: short stacking energy: -106.382 Base-Backbone interact. energy: -0.023 local terms energy: -113.743269 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -27.750 flat angles P-C4'-P energy: -12.166 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -371.726431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.726431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.726431 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -110.014 Base-Backbone interact. energy: -0.001 local terms energy: -119.701148 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -365.436037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.436037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.436037 (E_RNA) where: Base-Base interactions energy: -244.797 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.077 local terms energy: -120.562282 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -19.466 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: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -308.689289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.689289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.689289 (E_RNA) where: Base-Base interactions energy: -221.166 where: short stacking energy: -88.427 Base-Backbone interact. energy: 0.157 local terms energy: -87.680605 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -23.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -292.224845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.224845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.224845 (E_RNA) where: Base-Base interactions energy: -194.677 where: short stacking energy: -82.207 Base-Backbone interact. energy: -0.634 local terms energy: -96.913557 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -21.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -268.531323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.531323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.531323 (E_RNA) where: Base-Base interactions energy: -171.280 where: short stacking energy: -66.280 Base-Backbone interact. energy: 0.602 local terms energy: -97.853158 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -116.546649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.546649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.546649 (E_RNA) where: Base-Base interactions energy: -48.256 where: short stacking energy: -32.002 Base-Backbone interact. energy: -2.078 local terms energy: -66.212798 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -114.147077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.147077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.147077 (E_RNA) where: Base-Base interactions energy: -43.095 where: short stacking energy: -43.095 Base-Backbone interact. energy: -0.046 local terms energy: -71.006029 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -5.687 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: 384 Temperature: 0.900000 Total energy: -387.861896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.861896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.861896 (E_RNA) where: Base-Base interactions energy: -260.187 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.026 local terms energy: -127.649239 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -387.779536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.779536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.779536 (E_RNA) where: Base-Base interactions energy: -263.552 where: short stacking energy: -120.679 Base-Backbone interact. energy: -0.053 local terms energy: -124.173953 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -36.603 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -376.510151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.510151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.510151 (E_RNA) where: Base-Base interactions energy: -248.714 where: short stacking energy: -114.673 Base-Backbone interact. energy: -0.042 local terms energy: -127.754188 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -373.576427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.576427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.576427 (E_RNA) where: Base-Base interactions energy: -252.219 where: short stacking energy: -114.804 Base-Backbone interact. energy: -0.229 local terms energy: -121.128431 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -31.288 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -324.294119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.294119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.294119 (E_RNA) where: Base-Base interactions energy: -217.148 where: short stacking energy: -86.668 Base-Backbone interact. energy: -1.313 local terms energy: -105.833086 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -357.715133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.715133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.715133 (E_RNA) where: Base-Base interactions energy: -236.731 where: short stacking energy: -107.301 Base-Backbone interact. energy: -0.001 local terms energy: -120.982712 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -35.735 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: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -268.590478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.590478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.590478 (E_RNA) where: Base-Base interactions energy: -171.542 where: short stacking energy: -79.836 Base-Backbone interact. energy: 3.837 local terms energy: -100.885971 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -18.607 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: 384 Temperature: 1.250000 Total energy: -298.706576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.706576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.706576 (E_RNA) where: Base-Base interactions energy: -205.859 where: short stacking energy: -85.513 Base-Backbone interact. energy: -0.207 local terms energy: -92.640494 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -19.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -121.168690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.168690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.168690 (E_RNA) where: Base-Base interactions energy: -49.853 where: short stacking energy: -37.191 Base-Backbone interact. energy: -0.208 local terms energy: -71.108364 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -115.179554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.179554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.179554 (E_RNA) where: Base-Base interactions energy: -39.757 where: short stacking energy: -28.152 Base-Backbone interact. energy: -0.216 local terms energy: -75.206626 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -404.362846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.362846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.362846 (E_RNA) where: Base-Base interactions energy: -267.081 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.393 local terms energy: -136.888587 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -378.049887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.049887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.049887 (E_RNA) where: Base-Base interactions energy: -254.195 where: short stacking energy: -112.431 Base-Backbone interact. energy: -0.003 local terms energy: -123.851963 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -35.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -385.685528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.685528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.685528 (E_RNA) where: Base-Base interactions energy: -261.227 where: short stacking energy: -121.762 Base-Backbone interact. energy: -0.866 local terms energy: -123.592569 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -374.170860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.170860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.170860 (E_RNA) where: Base-Base interactions energy: -253.499 where: short stacking energy: -122.536 Base-Backbone interact. energy: -1.021 local terms energy: -119.651501 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -332.914643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.914643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.914643 (E_RNA) where: Base-Base interactions energy: -227.093 where: short stacking energy: -90.518 Base-Backbone interact. energy: -0.124 local terms energy: -105.697882 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -346.936990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.936990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.936990 (E_RNA) where: Base-Base interactions energy: -240.623 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.430 local terms energy: -105.884485 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -30.239 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: 385 Temperature: 1.200000 Total energy: -278.821219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.821219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.821219 (E_RNA) where: Base-Base interactions energy: -177.976 where: short stacking energy: -79.597 Base-Backbone interact. energy: -1.075 local terms energy: -99.769674 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -284.744027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.744027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.744027 (E_RNA) where: Base-Base interactions energy: -177.985 where: short stacking energy: -72.484 Base-Backbone interact. energy: -0.466 local terms energy: -106.292865 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -21.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -125.284057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.284057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.284057 (E_RNA) where: Base-Base interactions energy: -56.771 where: short stacking energy: -31.809 Base-Backbone interact. energy: 0.435 local terms energy: -68.947988 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: 1.433 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: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -124.203351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.203351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.203351 (E_RNA) where: Base-Base interactions energy: -53.008 where: short stacking energy: -31.319 Base-Backbone interact. energy: -0.144 local terms energy: -71.051552 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -14.618 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: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -395.077451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.077451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.077451 (E_RNA) where: Base-Base interactions energy: -267.107 where: short stacking energy: -115.647 Base-Backbone interact. energy: -0.646 local terms energy: -127.324761 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -21.928 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -384.793838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.793838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.793838 (E_RNA) where: Base-Base interactions energy: -258.219 where: short stacking energy: -113.873 Base-Backbone interact. energy: -0.618 local terms energy: -125.956095 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -33.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -384.851651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.851651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.851651 (E_RNA) where: Base-Base interactions energy: -261.767 where: short stacking energy: -122.582 Base-Backbone interact. energy: -0.003 local terms energy: -123.081087 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -38.110 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -376.251473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.251473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.251473 (E_RNA) where: Base-Base interactions energy: -259.477 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.857 local terms energy: -115.917860 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -350.774595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.774595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.774595 (E_RNA) where: Base-Base interactions energy: -238.320 where: short stacking energy: -100.196 Base-Backbone interact. energy: -1.089 local terms energy: -111.365647 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -323.186955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.186955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.186955 (E_RNA) where: Base-Base interactions energy: -216.439 where: short stacking energy: -99.695 Base-Backbone interact. energy: -0.631 local terms energy: -106.117517 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -264.010664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.010664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.010664 (E_RNA) where: Base-Base interactions energy: -171.813 where: short stacking energy: -78.556 Base-Backbone interact. energy: -0.707 local terms energy: -91.489929 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -243.844832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.844832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.844832 (E_RNA) where: Base-Base interactions energy: -151.882 where: short stacking energy: -70.785 Base-Backbone interact. energy: -0.104 local terms energy: -91.858268 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -15.757 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: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -129.753576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.753576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.753576 (E_RNA) where: Base-Base interactions energy: -59.527 where: short stacking energy: -13.753 Base-Backbone interact. energy: -0.590 local terms energy: -69.636155 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -9.028 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: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -104.914314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.914314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.914314 (E_RNA) where: Base-Base interactions energy: -32.868 where: short stacking energy: -26.751 Base-Backbone interact. energy: -1.054 local terms energy: -70.991670 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -392.532323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.532323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.532323 (E_RNA) where: Base-Base interactions energy: -265.268 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.018 local terms energy: -127.246140 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -393.316110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.316110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.316110 (E_RNA) where: Base-Base interactions energy: -266.813 where: short stacking energy: -118.892 Base-Backbone interact. energy: -0.381 local terms energy: -126.122039 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -392.677768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.677768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.677768 (E_RNA) where: Base-Base interactions energy: -266.439 where: short stacking energy: -116.873 Base-Backbone interact. energy: -0.079 local terms energy: -126.159670 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -21.566 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -363.558491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.558491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.558491 (E_RNA) where: Base-Base interactions energy: -243.253 where: short stacking energy: -113.502 Base-Backbone interact. energy: -0.004 local terms energy: -120.300992 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -361.024129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.024129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.024129 (E_RNA) where: Base-Base interactions energy: -239.111 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.019 local terms energy: -121.893840 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -283.637418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.637418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.637418 (E_RNA) where: Base-Base interactions energy: -183.547 where: short stacking energy: -81.367 Base-Backbone interact. energy: 2.600 local terms energy: -102.690490 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -23.461 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: 4 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -319.460189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.460189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.460189 (E_RNA) where: Base-Base interactions energy: -216.651 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.916 local terms energy: -101.892775 where: bonds (distance) C4'-P energy: -15.483 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -30.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -252.791244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.791244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.791244 (E_RNA) where: Base-Base interactions energy: -156.253 where: short stacking energy: -69.028 Base-Backbone interact. energy: -0.178 local terms energy: -96.359757 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -104.918794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.918794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.918794 (E_RNA) where: Base-Base interactions energy: -29.675 where: short stacking energy: -24.923 Base-Backbone interact. energy: -0.571 local terms energy: -74.672826 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -4.929 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -107.708579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.708579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.708579 (E_RNA) where: Base-Base interactions energy: -45.726 where: short stacking energy: -44.600 Base-Backbone interact. energy: -0.969 local terms energy: -61.013275 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -395.927550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.927550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.927550 (E_RNA) where: Base-Base interactions energy: -267.199 where: short stacking energy: -114.436 Base-Backbone interact. energy: -0.002 local terms energy: -128.726971 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -31.776 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: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -391.673810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.673810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.673810 (E_RNA) where: Base-Base interactions energy: -258.601 where: short stacking energy: -118.354 Base-Backbone interact. energy: -0.075 local terms energy: -132.997888 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -375.573538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.573538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573538 (E_RNA) where: Base-Base interactions energy: -252.011 where: short stacking energy: -117.820 Base-Backbone interact. energy: -0.060 local terms energy: -123.502503 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -35.147 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: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -367.240318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.240318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.240318 (E_RNA) where: Base-Base interactions energy: -254.653 where: short stacking energy: -115.710 Base-Backbone interact. energy: -0.603 local terms energy: -111.984726 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -32.620 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -362.961667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.961667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.961667 (E_RNA) where: Base-Base interactions energy: -246.185 where: short stacking energy: -110.332 Base-Backbone interact. energy: 0.431 local terms energy: -117.207308 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -34.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -304.562865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.562865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.562865 (E_RNA) where: Base-Base interactions energy: -204.020 where: short stacking energy: -87.417 Base-Backbone interact. energy: -0.024 local terms energy: -100.519107 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -299.637057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.637057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.637057 (E_RNA) where: Base-Base interactions energy: -203.295 where: short stacking energy: -80.935 Base-Backbone interact. energy: -0.498 local terms energy: -95.844232 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -255.896351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.896351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.896351 (E_RNA) where: Base-Base interactions energy: -167.917 where: short stacking energy: -71.330 Base-Backbone interact. energy: -1.707 local terms energy: -86.273191 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -12.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -101.861174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.861174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.861174 (E_RNA) where: Base-Base interactions energy: -34.415 where: short stacking energy: -25.226 Base-Backbone interact. energy: 0.013 local terms energy: -67.459236 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: 6.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -112.007596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.007596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.007596 (E_RNA) where: Base-Base interactions energy: -39.358 where: short stacking energy: -29.962 Base-Backbone interact. energy: -0.216 local terms energy: -72.433396 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -387.646415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.646415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.646415 (E_RNA) where: Base-Base interactions energy: -258.207 where: short stacking energy: -118.047 Base-Backbone interact. energy: -0.402 local terms energy: -129.037766 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -385.747469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.747469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.747469 (E_RNA) where: Base-Base interactions energy: -259.359 where: short stacking energy: -116.952 Base-Backbone interact. energy: -0.616 local terms energy: -125.772016 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -38.718 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -370.577873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.577873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.577873 (E_RNA) where: Base-Base interactions energy: -248.322 where: short stacking energy: -115.408 Base-Backbone interact. energy: -0.452 local terms energy: -121.803959 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -375.849532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.849532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.849532 (E_RNA) where: Base-Base interactions energy: -256.145 where: short stacking energy: -113.439 Base-Backbone interact. energy: -0.122 local terms energy: -119.582958 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -379.879311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.879311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.879311 (E_RNA) where: Base-Base interactions energy: -257.086 where: short stacking energy: -119.595 Base-Backbone interact. energy: -1.443 local terms energy: -121.350105 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -300.139033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.139033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.139033 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -92.059 Base-Backbone interact. energy: -0.084 local terms energy: -95.923244 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -320.526815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.526815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.526815 (E_RNA) where: Base-Base interactions energy: -222.453 where: short stacking energy: -94.471 Base-Backbone interact. energy: -0.208 local terms energy: -97.866130 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -29.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -260.883587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.883587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.883587 (E_RNA) where: Base-Base interactions energy: -174.998 where: short stacking energy: -69.632 Base-Backbone interact. energy: 0.561 local terms energy: -86.446280 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -119.627906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.627906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.627906 (E_RNA) where: Base-Base interactions energy: -37.860 where: short stacking energy: -37.860 Base-Backbone interact. energy: -0.348 local terms energy: -81.419529 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -109.508846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.508846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.508846 (E_RNA) where: Base-Base interactions energy: -36.007 where: short stacking energy: -27.765 Base-Backbone interact. energy: -3.084 local terms energy: -70.417381 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -396.118977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.118977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.118977 (E_RNA) where: Base-Base interactions energy: -281.175 where: short stacking energy: -124.823 Base-Backbone interact. energy: -0.052 local terms energy: -114.891643 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -387.030642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.030642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.030642 (E_RNA) where: Base-Base interactions energy: -264.168 where: short stacking energy: -116.333 Base-Backbone interact. energy: 0.313 local terms energy: -123.175581 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -32.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -366.400280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.400280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.400280 (E_RNA) where: Base-Base interactions energy: -238.287 where: short stacking energy: -108.397 Base-Backbone interact. energy: -0.142 local terms energy: -127.970920 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -372.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.495086 (E_RNA) where: Base-Base interactions energy: -247.883 where: short stacking energy: -111.849 Base-Backbone interact. energy: -0.758 local terms energy: -123.853431 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -362.826176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.826176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.826176 (E_RNA) where: Base-Base interactions energy: -249.242 where: short stacking energy: -108.550 Base-Backbone interact. energy: -0.098 local terms energy: -113.486466 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -18.245 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: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -285.935612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.935612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.935612 (E_RNA) where: Base-Base interactions energy: -186.001 where: short stacking energy: -92.031 Base-Backbone interact. energy: -0.162 local terms energy: -99.772832 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -311.972319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.972319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.972319 (E_RNA) where: Base-Base interactions energy: -212.465 where: short stacking energy: -89.379 Base-Backbone interact. energy: -0.242 local terms energy: -99.265382 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -223.785238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.785238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.785238 (E_RNA) where: Base-Base interactions energy: -143.874 where: short stacking energy: -55.406 Base-Backbone interact. energy: -0.320 local terms energy: -79.591223 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -128.469106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.469106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.469106 (E_RNA) where: Base-Base interactions energy: -54.292 where: short stacking energy: -38.097 Base-Backbone interact. energy: -0.829 local terms energy: -73.348183 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -22.225 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -111.682503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.682503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.682503 (E_RNA) where: Base-Base interactions energy: -45.391 where: short stacking energy: -42.235 Base-Backbone interact. energy: -0.225 local terms energy: -66.066070 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: 0.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -383.862145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.862145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.862145 (E_RNA) where: Base-Base interactions energy: -255.267 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.363 local terms energy: -128.231960 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -20.193 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -366.331093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.331093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.331093 (E_RNA) where: Base-Base interactions energy: -252.063 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.070 local terms energy: -114.198163 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -369.328936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.328936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.328936 (E_RNA) where: Base-Base interactions energy: -252.107 where: short stacking energy: -106.066 Base-Backbone interact. energy: -0.343 local terms energy: -116.879180 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -378.696564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.696564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.696564 (E_RNA) where: Base-Base interactions energy: -261.990 where: short stacking energy: -116.772 Base-Backbone interact. energy: 0.425 local terms energy: -117.131216 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -362.269060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.269060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.269060 (E_RNA) where: Base-Base interactions energy: -245.693 where: short stacking energy: -108.583 Base-Backbone interact. energy: -0.054 local terms energy: -116.521547 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -330.187425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.187425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.187425 (E_RNA) where: Base-Base interactions energy: -226.371 where: short stacking energy: -103.713 Base-Backbone interact. energy: -0.005 local terms energy: -103.811127 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -29.306 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: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -265.788245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.788245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.788245 (E_RNA) where: Base-Base interactions energy: -177.000 where: short stacking energy: -80.048 Base-Backbone interact. energy: 2.694 local terms energy: -91.482134 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -207.537940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.537940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.537940 (E_RNA) where: Base-Base interactions energy: -130.630 where: short stacking energy: -54.737 Base-Backbone interact. energy: -0.964 local terms energy: -75.943641 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -8.483 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: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -113.585887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.585887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.585887 (E_RNA) where: Base-Base interactions energy: -35.780 where: short stacking energy: -30.148 Base-Backbone interact. energy: -0.835 local terms energy: -76.970015 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -15.309 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: 391 Temperature: 1.350000 Total energy: -106.646212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.646212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.646212 (E_RNA) where: Base-Base interactions energy: -48.240 where: short stacking energy: -19.565 Base-Backbone interact. energy: 0.747 local terms energy: -59.153545 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: 4.405 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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -387.123212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.123212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.123212 (E_RNA) where: Base-Base interactions energy: -262.935 where: short stacking energy: -122.727 Base-Backbone interact. energy: -0.006 local terms energy: -124.181965 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -381.154097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.154097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.154097 (E_RNA) where: Base-Base interactions energy: -260.833 where: short stacking energy: -109.993 Base-Backbone interact. energy: -1.095 local terms energy: -119.226630 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -382.404974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.404974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.404974 (E_RNA) where: Base-Base interactions energy: -257.555 where: short stacking energy: -110.211 Base-Backbone interact. energy: -1.107 local terms energy: -123.742708 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -374.963205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.963205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.963205 (E_RNA) where: Base-Base interactions energy: -251.144 where: short stacking energy: -107.911 Base-Backbone interact. energy: -0.335 local terms energy: -123.484160 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -361.968661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.968661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.968661 (E_RNA) where: Base-Base interactions energy: -243.269 where: short stacking energy: -103.378 Base-Backbone interact. energy: -0.197 local terms energy: -118.502793 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -29.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -339.762147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.762147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.762147 (E_RNA) where: Base-Base interactions energy: -228.565 where: short stacking energy: -105.520 Base-Backbone interact. energy: -0.169 local terms energy: -111.027798 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -30.539 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: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -267.626423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.626423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.626423 (E_RNA) where: Base-Base interactions energy: -183.472 where: short stacking energy: -85.828 Base-Backbone interact. energy: 2.278 local terms energy: -86.432953 where: bonds (distance) C4'-P energy: -14.185 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -211.953321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.953321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.953321 (E_RNA) where: Base-Base interactions energy: -139.570 where: short stacking energy: -58.442 Base-Backbone interact. energy: -0.651 local terms energy: -71.731681 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -11.276 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -15.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -121.121934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.121934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.121934 (E_RNA) where: Base-Base interactions energy: -51.961 where: short stacking energy: -41.081 Base-Backbone interact. energy: 0.201 local terms energy: -69.361732 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -118.566758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.566758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.566758 (E_RNA) where: Base-Base interactions energy: -44.847 where: short stacking energy: -28.123 Base-Backbone interact. energy: -0.362 local terms energy: -73.357416 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -16.324 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: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -393.454220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.454220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.454220 (E_RNA) where: Base-Base interactions energy: -269.121 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.264 local terms energy: -124.070078 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -387.716823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.716823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.716823 (E_RNA) where: Base-Base interactions energy: -259.350 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.166 local terms energy: -128.200469 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -381.889074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.889074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.889074 (E_RNA) where: Base-Base interactions energy: -258.462 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.011 local terms energy: -123.415961 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -34.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -372.551605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.551605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.551605 (E_RNA) where: Base-Base interactions energy: -251.574 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.523 local terms energy: -120.454270 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -374.508373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.508373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.508373 (E_RNA) where: Base-Base interactions energy: -255.896 where: short stacking energy: -112.181 Base-Backbone interact. energy: -0.000 local terms energy: -118.611635 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -334.071659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.071659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.071659 (E_RNA) where: Base-Base interactions energy: -226.934 where: short stacking energy: -94.055 Base-Backbone interact. energy: -0.062 local terms energy: -107.075950 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -283.715854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.715854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.715854 (E_RNA) where: Base-Base interactions energy: -192.257 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.074 local terms energy: -91.384187 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -215.272804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.272804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.272804 (E_RNA) where: Base-Base interactions energy: -133.168 where: short stacking energy: -62.047 Base-Backbone interact. energy: 3.993 local terms energy: -86.097311 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -11.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -114.436640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.436640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.436640 (E_RNA) where: Base-Base interactions energy: -40.319 where: short stacking energy: -40.319 Base-Backbone interact. energy: -0.235 local terms energy: -73.883038 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -1.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -112.481733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.481733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.481733 (E_RNA) where: Base-Base interactions energy: -42.883 where: short stacking energy: -27.067 Base-Backbone interact. energy: -0.013 local terms energy: -69.586568 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -393.423592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.423592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.423592 (E_RNA) where: Base-Base interactions energy: -270.460 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.306 local terms energy: -122.656981 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -394.259623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.259623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.259623 (E_RNA) where: Base-Base interactions energy: -265.941 where: short stacking energy: -116.571 Base-Backbone interact. energy: -0.216 local terms energy: -128.102388 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -396.902570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.902570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.902570 (E_RNA) where: Base-Base interactions energy: -268.665 where: short stacking energy: -117.974 Base-Backbone interact. energy: -0.589 local terms energy: -127.648930 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.853 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: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -375.327961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.327961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.327961 (E_RNA) where: Base-Base interactions energy: -250.797 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.187 local terms energy: -124.344032 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -323.351989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.351989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.351989 (E_RNA) where: Base-Base interactions energy: -224.510 where: short stacking energy: -92.361 Base-Backbone interact. energy: -0.899 local terms energy: -97.942385 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -25.140 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -356.455268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.455268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.455268 (E_RNA) where: Base-Base interactions energy: -248.549 where: short stacking energy: -108.246 Base-Backbone interact. energy: -0.182 local terms energy: -107.724179 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -29.267 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: 394 Temperature: 1.200000 Total energy: -292.811100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.811100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.811100 (E_RNA) where: Base-Base interactions energy: -190.628 where: short stacking energy: -71.434 Base-Backbone interact. energy: 1.340 local terms energy: -103.523128 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -18.647 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: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -234.879866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.879866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.879866 (E_RNA) where: Base-Base interactions energy: -159.410 where: short stacking energy: -67.919 Base-Backbone interact. energy: -0.916 local terms energy: -74.553809 where: bonds (distance) C4'-P energy: -10.826 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -13.063 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: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -104.412674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.412674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.412674 (E_RNA) where: Base-Base interactions energy: -29.958 where: short stacking energy: -26.076 Base-Backbone interact. energy: -0.313 local terms energy: -74.141363 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: 1.752 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -102.692677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.692677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.692677 (E_RNA) where: Base-Base interactions energy: -30.419 where: short stacking energy: -30.203 Base-Backbone interact. energy: -0.299 local terms energy: -71.974538 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -398.736062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.736062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.736062 (E_RNA) where: Base-Base interactions energy: -269.469 where: short stacking energy: -128.710 Base-Backbone interact. energy: -0.044 local terms energy: -129.223659 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -387.886172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.886172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.886172 (E_RNA) where: Base-Base interactions energy: -261.899 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.556 local terms energy: -125.430410 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -377.651244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.651244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.651244 (E_RNA) where: Base-Base interactions energy: -262.754 where: short stacking energy: -110.269 Base-Backbone interact. energy: -0.109 local terms energy: -114.788165 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -35.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -364.702443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.702443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.702443 (E_RNA) where: Base-Base interactions energy: -252.690 where: short stacking energy: -110.546 Base-Backbone interact. energy: -1.387 local terms energy: -110.625539 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -343.766380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.766380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.766380 (E_RNA) where: Base-Base interactions energy: -231.919 where: short stacking energy: -98.923 Base-Backbone interact. energy: -0.743 local terms energy: -111.104746 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -364.718490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.718490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.718490 (E_RNA) where: Base-Base interactions energy: -246.306 where: short stacking energy: -109.838 Base-Backbone interact. energy: -0.609 local terms energy: -117.803914 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -14.687 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: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -308.872732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.872732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.872732 (E_RNA) where: Base-Base interactions energy: -205.156 where: short stacking energy: -86.949 Base-Backbone interact. energy: 0.826 local terms energy: -104.542369 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -13.056 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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -227.648527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.648527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.648527 (E_RNA) where: Base-Base interactions energy: -145.213 where: short stacking energy: -48.445 Base-Backbone interact. energy: 0.828 local terms energy: -83.264062 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -10.110 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: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -115.463815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.463815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.463815 (E_RNA) where: Base-Base interactions energy: -41.029 where: short stacking energy: -41.060 Base-Backbone interact. energy: -1.224 local terms energy: -73.211013 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: 0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -102.181820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.181820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.181820 (E_RNA) where: Base-Base interactions energy: -42.806 where: short stacking energy: -36.203 Base-Backbone interact. energy: -0.792 local terms energy: -58.583044 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -8.899 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: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -392.766959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.766959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.766959 (E_RNA) where: Base-Base interactions energy: -267.173 where: short stacking energy: -118.542 Base-Backbone interact. energy: -0.415 local terms energy: -125.178201 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -36.760 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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -388.375694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.375694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.375694 (E_RNA) where: Base-Base interactions energy: -267.125 where: short stacking energy: -126.069 Base-Backbone interact. energy: -0.325 local terms energy: -120.925714 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -372.825152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.825152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.825152 (E_RNA) where: Base-Base interactions energy: -252.010 where: short stacking energy: -109.974 Base-Backbone interact. energy: -0.743 local terms energy: -120.071925 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -17.525 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -362.410117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.410117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.410117 (E_RNA) where: Base-Base interactions energy: -250.076 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.295 local terms energy: -112.039138 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -34.467 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: 9 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -354.453408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.453408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.453408 (E_RNA) where: Base-Base interactions energy: -239.750 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.005 local terms energy: -114.698019 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -33.451 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: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -333.004955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.004955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.004955 (E_RNA) where: Base-Base interactions energy: -237.042 where: short stacking energy: -103.954 Base-Backbone interact. energy: 0.266 local terms energy: -96.228852 where: bonds (distance) C4'-P energy: -9.560 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -323.411175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.411175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.411175 (E_RNA) where: Base-Base interactions energy: -220.845 where: short stacking energy: -82.057 Base-Backbone interact. energy: -0.667 local terms energy: -101.899243 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -21.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -245.082367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.082367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.082367 (E_RNA) where: Base-Base interactions energy: -154.542 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.746 local terms energy: -89.794065 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -14.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -107.217880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.217880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.217880 (E_RNA) where: Base-Base interactions energy: -58.118 where: short stacking energy: -38.574 Base-Backbone interact. energy: -1.332 local terms energy: -47.767792 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -1.948 tors. eta vs tors. theta energy: -3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -104.916423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.916423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.916423 (E_RNA) where: Base-Base interactions energy: -31.792 where: short stacking energy: -24.259 Base-Backbone interact. energy: -0.201 local terms energy: -72.923302 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: 6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -395.131676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.131676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.131676 (E_RNA) where: Base-Base interactions energy: -268.207 where: short stacking energy: -126.048 Base-Backbone interact. energy: -0.047 local terms energy: -126.877367 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -381.209209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.209209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.209209 (E_RNA) where: Base-Base interactions energy: -265.656 where: short stacking energy: -126.970 Base-Backbone interact. energy: 0.079 local terms energy: -115.632492 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -16.712 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: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -380.750583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.750583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.750583 (E_RNA) where: Base-Base interactions energy: -258.103 where: short stacking energy: -116.444 Base-Backbone interact. energy: 0.043 local terms energy: -122.690833 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -17.661 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -368.867320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.867320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.867320 (E_RNA) where: Base-Base interactions energy: -242.014 where: short stacking energy: -114.465 Base-Backbone interact. energy: -0.004 local terms energy: -126.849428 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -16.749 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -364.295601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.295601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.295601 (E_RNA) where: Base-Base interactions energy: -254.238 where: short stacking energy: -113.078 Base-Backbone interact. energy: 0.121 local terms energy: -110.178143 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -319.070235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.070235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.070235 (E_RNA) where: Base-Base interactions energy: -208.652 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.658 local terms energy: -109.760335 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -306.498554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.498554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.498554 (E_RNA) where: Base-Base interactions energy: -206.552 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.228 local terms energy: -99.718323 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -23.766 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: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -236.605163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.605163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.605163 (E_RNA) where: Base-Base interactions energy: -145.246 where: short stacking energy: -67.149 Base-Backbone interact. energy: -0.191 local terms energy: -91.167696 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -129.478905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.478905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.478905 (E_RNA) where: Base-Base interactions energy: -55.710 where: short stacking energy: -40.057 Base-Backbone interact. energy: -0.576 local terms energy: -73.192735 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -14.162 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: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -119.883232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.883232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.883232 (E_RNA) where: Base-Base interactions energy: -50.640 where: short stacking energy: -23.631 Base-Backbone interact. energy: -0.835 local terms energy: -68.408588 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: 1.597 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: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -398.586118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.586118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.586118 (E_RNA) where: Base-Base interactions energy: -274.177 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.821 local terms energy: -123.588588 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -390.478506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.478506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.478506 (E_RNA) where: Base-Base interactions energy: -258.819 where: short stacking energy: -119.481 Base-Backbone interact. energy: -0.003 local terms energy: -131.656529 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -38.019 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -372.846611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.846611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.846611 (E_RNA) where: Base-Base interactions energy: -250.542 where: short stacking energy: -108.004 Base-Backbone interact. energy: -0.253 local terms energy: -122.051849 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.654 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: 4, replica: 9 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -376.047316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.047316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.047316 (E_RNA) where: Base-Base interactions energy: -248.869 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.002 local terms energy: -127.176553 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -20.336 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: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -328.591581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.591581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.591581 (E_RNA) where: Base-Base interactions energy: -218.980 where: short stacking energy: -101.289 Base-Backbone interact. energy: 0.711 local terms energy: -110.322463 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -28.153 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -347.802554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.802554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.802554 (E_RNA) where: Base-Base interactions energy: -239.093 where: short stacking energy: -110.036 Base-Backbone interact. energy: -0.000 local terms energy: -108.709015 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -31.374 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: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -316.152222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.152222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.152222 (E_RNA) where: Base-Base interactions energy: -213.759 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.293 local terms energy: -102.100624 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -213.158695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.158695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.158695 (E_RNA) where: Base-Base interactions energy: -132.756 where: short stacking energy: -59.047 Base-Backbone interact. energy: -0.166 local terms energy: -80.237477 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -17.832 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -114.498316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.498316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.498316 (E_RNA) where: Base-Base interactions energy: -44.760 where: short stacking energy: -24.554 Base-Backbone interact. energy: -0.703 local terms energy: -69.035892 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -11.802 flat angles P-C4'-P energy: -13.178 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: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -101.166175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.166175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.166175 (E_RNA) where: Base-Base interactions energy: -36.132 where: short stacking energy: -33.663 Base-Backbone interact. energy: 1.296 local terms energy: -66.329813 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -1.391 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: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -403.235961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.235961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.235961 (E_RNA) where: Base-Base interactions energy: -278.808 where: short stacking energy: -117.599 Base-Backbone interact. energy: -0.002 local terms energy: -124.425704 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -392.557377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.557377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.557377 (E_RNA) where: Base-Base interactions energy: -274.835 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.401 local terms energy: -117.320458 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -35.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -397.204373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.204373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.204373 (E_RNA) where: Base-Base interactions energy: -271.919 where: short stacking energy: -122.488 Base-Backbone interact. energy: -0.286 local terms energy: -124.999521 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -367.706258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.706258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.706258 (E_RNA) where: Base-Base interactions energy: -250.936 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.344 local terms energy: -116.426394 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -37.124 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: 399 Temperature: 1.100000 Total energy: -322.389664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.389664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.389664 (E_RNA) where: Base-Base interactions energy: -220.735 where: short stacking energy: -90.935 Base-Backbone interact. energy: -0.162 local terms energy: -101.492125 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -339.223298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.223298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.223298 (E_RNA) where: Base-Base interactions energy: -232.622 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.140 local terms energy: -106.461616 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -305.647230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.647230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.647230 (E_RNA) where: Base-Base interactions energy: -207.725 where: short stacking energy: -82.852 Base-Backbone interact. energy: -0.152 local terms energy: -97.770469 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -16.010 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -222.840060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.840060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.840060 (E_RNA) where: Base-Base interactions energy: -138.940 where: short stacking energy: -68.699 Base-Backbone interact. energy: -0.450 local terms energy: -83.450119 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -15.457 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: 399 Temperature: 1.300000 Total energy: -118.924893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.924893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.924893 (E_RNA) where: Base-Base interactions energy: -51.173 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.183 local terms energy: -67.568384 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: 0.290 tors. eta vs tors. theta energy: -8.186 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: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -103.922418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.922418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.922418 (E_RNA) where: Base-Base interactions energy: -32.570 where: short stacking energy: -32.570 Base-Backbone interact. energy: -0.112 local terms energy: -71.241092 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -0.958 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: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -388.091679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.091679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.091679 (E_RNA) where: Base-Base interactions energy: -266.221 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.108 local terms energy: -121.762315 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -395.407891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.407891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.407891 (E_RNA) where: Base-Base interactions energy: -274.502 where: short stacking energy: -110.255 Base-Backbone interact. energy: -0.034 local terms energy: -120.872134 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -375.858191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.858191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.858191 (E_RNA) where: Base-Base interactions energy: -263.521 where: short stacking energy: -114.800 Base-Backbone interact. energy: -0.215 local terms energy: -112.121490 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -369.492601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.492601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.492601 (E_RNA) where: Base-Base interactions energy: -251.237 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.001 local terms energy: -118.255187 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -356.538189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.538189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.538189 (E_RNA) where: Base-Base interactions energy: -244.620 where: short stacking energy: -103.174 Base-Backbone interact. energy: 0.742 local terms energy: -112.660187 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -31.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -332.925030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.925030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.925030 (E_RNA) where: Base-Base interactions energy: -230.957 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.440 local terms energy: -101.527639 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -304.038588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.038588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.038588 (E_RNA) where: Base-Base interactions energy: -210.374 where: short stacking energy: -87.935 Base-Backbone interact. energy: 0.668 local terms energy: -94.332616 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -200.928069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.928069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.928069 (E_RNA) where: Base-Base interactions energy: -122.183 where: short stacking energy: -59.001 Base-Backbone interact. energy: -0.498 local terms energy: -78.246368 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -119.978033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.978033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.978033 (E_RNA) where: Base-Base interactions energy: -62.977 where: short stacking energy: -51.953 Base-Backbone interact. energy: 0.354 local terms energy: -57.354573 where: bonds (distance) C4'-P energy: -7.273 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -3.352 tors. eta vs tors. theta energy: -7.824 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -106.157935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.157935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.157935 (E_RNA) where: Base-Base interactions energy: -54.654 where: short stacking energy: -27.380 Base-Backbone interact. energy: -0.341 local terms energy: -51.162118 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: 6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -396.053066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.053066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.053066 (E_RNA) where: Base-Base interactions energy: -264.700 where: short stacking energy: -117.930 Base-Backbone interact. energy: -0.002 local terms energy: -131.351791 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -386.224872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.224872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.224872 (E_RNA) where: Base-Base interactions energy: -258.253 where: short stacking energy: -120.426 Base-Backbone interact. energy: -0.281 local terms energy: -127.691164 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -38.282 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -376.227158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.227158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.227158 (E_RNA) where: Base-Base interactions energy: -245.722 where: short stacking energy: -109.640 Base-Backbone interact. energy: 1.144 local terms energy: -131.649516 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -378.416738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.416738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.416738 (E_RNA) where: Base-Base interactions energy: -255.959 where: short stacking energy: -119.012 Base-Backbone interact. energy: -0.303 local terms energy: -122.154529 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -356.893615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.893615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.893615 (E_RNA) where: Base-Base interactions energy: -242.743 where: short stacking energy: -103.517 Base-Backbone interact. energy: -0.689 local terms energy: -113.460900 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -301.478885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.478885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.478885 (E_RNA) where: Base-Base interactions energy: -193.863 where: short stacking energy: -74.910 Base-Backbone interact. energy: -0.429 local terms energy: -107.187635 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -27.556 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: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -306.505151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.505151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.505151 (E_RNA) where: Base-Base interactions energy: -204.642 where: short stacking energy: -87.756 Base-Backbone interact. energy: -0.066 local terms energy: -101.796784 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -219.619758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.619758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.619758 (E_RNA) where: Base-Base interactions energy: -123.881 where: short stacking energy: -62.189 Base-Backbone interact. energy: 0.476 local terms energy: -96.215324 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -12.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -109.431663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.431663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.431663 (E_RNA) where: Base-Base interactions energy: -49.966 where: short stacking energy: -30.824 Base-Backbone interact. energy: -0.325 local terms energy: -59.139945 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -5.853 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: 1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -106.089270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.089270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.089270 (E_RNA) where: Base-Base interactions energy: -40.190 where: short stacking energy: -39.713 Base-Backbone interact. energy: -0.291 local terms energy: -65.608214 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -392.973722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.973722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.973722 (E_RNA) where: Base-Base interactions energy: -270.703 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.418 local terms energy: -121.853089 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -380.017426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.017426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.017426 (E_RNA) where: Base-Base interactions energy: -255.242 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.081 local terms energy: -124.694310 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -383.909133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.909133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.909133 (E_RNA) where: Base-Base interactions energy: -264.668 where: short stacking energy: -118.292 Base-Backbone interact. energy: 0.253 local terms energy: -119.494848 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -16.402 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: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -381.745608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.745608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.745608 (E_RNA) where: Base-Base interactions energy: -262.924 where: short stacking energy: -120.162 Base-Backbone interact. energy: 1.047 local terms energy: -119.868672 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -15.390 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: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -367.378481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.378481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.378481 (E_RNA) where: Base-Base interactions energy: -251.718 where: short stacking energy: -117.647 Base-Backbone interact. energy: -0.032 local terms energy: -115.629008 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -37.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -326.087070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.087070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.087070 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -89.402 Base-Backbone interact. energy: -0.377 local terms energy: -101.922911 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -13.019 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: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -301.482993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.482993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.482993 (E_RNA) where: Base-Base interactions energy: -203.164 where: short stacking energy: -87.073 Base-Backbone interact. energy: -0.514 local terms energy: -97.804762 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -27.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -238.580712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.580712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.580712 (E_RNA) where: Base-Base interactions energy: -137.967 where: short stacking energy: -74.162 Base-Backbone interact. energy: -1.580 local terms energy: -99.033768 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -18.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -121.796484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.796484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.796484 (E_RNA) where: Base-Base interactions energy: -37.915 where: short stacking energy: -33.874 Base-Backbone interact. energy: -1.288 local terms energy: -82.593733 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -2.366 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: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -112.696198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.696198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.696198 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -39.083 Base-Backbone interact. energy: -0.122 local terms energy: -67.690551 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -392.252789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.252789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.252789 (E_RNA) where: Base-Base interactions energy: -264.327 where: short stacking energy: -118.525 Base-Backbone interact. energy: -1.307 local terms energy: -126.618620 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -16.506 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: 7 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -396.216008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.216008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.216008 (E_RNA) where: Base-Base interactions energy: -274.678 where: short stacking energy: -119.586 Base-Backbone interact. energy: -1.932 local terms energy: -119.605942 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -379.946532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.946532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.946532 (E_RNA) where: Base-Base interactions energy: -260.913 where: short stacking energy: -119.063 Base-Backbone interact. energy: -0.847 local terms energy: -118.186969 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -360.107104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.107104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.107104 (E_RNA) where: Base-Base interactions energy: -249.147 where: short stacking energy: -106.573 Base-Backbone interact. energy: 1.457 local terms energy: -112.416749 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -15.412 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: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -372.937851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.937851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.937851 (E_RNA) where: Base-Base interactions energy: -252.850 where: short stacking energy: -109.801 Base-Backbone interact. energy: -1.549 local terms energy: -118.539166 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.333 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: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -324.137987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.137987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.137987 (E_RNA) where: Base-Base interactions energy: -219.185 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.666 local terms energy: -104.286719 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -295.625138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.625138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.625138 (E_RNA) where: Base-Base interactions energy: -201.403 where: short stacking energy: -83.731 Base-Backbone interact. energy: -0.520 local terms energy: -93.702419 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -223.364918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.364918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.364918 (E_RNA) where: Base-Base interactions energy: -145.740 where: short stacking energy: -52.466 Base-Backbone interact. energy: 0.821 local terms energy: -78.445942 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -12.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -116.143563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.143563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.143563 (E_RNA) where: Base-Base interactions energy: -44.514 where: short stacking energy: -28.375 Base-Backbone interact. energy: -0.263 local terms energy: -71.366196 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -131.166084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.166084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.166084 (E_RNA) where: Base-Base interactions energy: -77.835 where: short stacking energy: -44.681 Base-Backbone interact. energy: -0.431 local terms energy: -52.900241 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -11.531 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -393.197829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.197829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.197829 (E_RNA) where: Base-Base interactions energy: -268.642 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.003 local terms energy: -124.552894 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -386.851548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.851548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.851548 (E_RNA) where: Base-Base interactions energy: -257.828 where: short stacking energy: -114.395 Base-Backbone interact. energy: -0.066 local terms energy: -128.956665 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -21.653 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -377.271110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.271110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.271110 (E_RNA) where: Base-Base interactions energy: -265.392 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.058 local terms energy: -111.821601 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -378.780282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.780282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.780282 (E_RNA) where: Base-Base interactions energy: -266.961 where: short stacking energy: -115.439 Base-Backbone interact. energy: -0.021 local terms energy: -111.798594 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -362.377860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.377860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.377860 (E_RNA) where: Base-Base interactions energy: -247.030 where: short stacking energy: -114.102 Base-Backbone interact. energy: -0.011 local terms energy: -115.336827 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -30.902 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: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -319.138576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.138576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.138576 (E_RNA) where: Base-Base interactions energy: -222.707 where: short stacking energy: -92.248 Base-Backbone interact. energy: -0.240 local terms energy: -96.191647 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -249.978830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.978830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.978830 (E_RNA) where: Base-Base interactions energy: -144.152 where: short stacking energy: -72.723 Base-Backbone interact. energy: -1.431 local terms energy: -104.396235 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -21.785 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: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -295.499070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.499070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.499070 (E_RNA) where: Base-Base interactions energy: -203.808 where: short stacking energy: -78.313 Base-Backbone interact. energy: -1.328 local terms energy: -90.363070 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -17.051 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -120.017760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.017760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.017760 (E_RNA) where: Base-Base interactions energy: -37.465 where: short stacking energy: -33.708 Base-Backbone interact. energy: 0.249 local terms energy: -82.801330 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -106.249999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.249999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.249999 (E_RNA) where: Base-Base interactions energy: -28.379 where: short stacking energy: -23.094 Base-Backbone interact. energy: -0.863 local terms energy: -77.007775 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: 2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -393.356744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.356744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.356744 (E_RNA) where: Base-Base interactions energy: -269.949 where: short stacking energy: -118.514 Base-Backbone interact. energy: -0.875 local terms energy: -122.533111 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -376.635850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.635850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.635850 (E_RNA) where: Base-Base interactions energy: -252.400 where: short stacking energy: -108.462 Base-Backbone interact. energy: -0.316 local terms energy: -123.919264 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -33.792 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -382.674335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.674335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.674335 (E_RNA) where: Base-Base interactions energy: -251.667 where: short stacking energy: -112.075 Base-Backbone interact. energy: -0.595 local terms energy: -130.411924 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -367.176901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.176901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.176901 (E_RNA) where: Base-Base interactions energy: -250.362 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.250 local terms energy: -116.564752 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -365.610830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.610830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.610830 (E_RNA) where: Base-Base interactions energy: -259.090 where: short stacking energy: -114.370 Base-Backbone interact. energy: -0.080 local terms energy: -106.440419 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -315.570327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.570327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.570327 (E_RNA) where: Base-Base interactions energy: -219.454 where: short stacking energy: -90.500 Base-Backbone interact. energy: -0.712 local terms energy: -95.404565 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -15.170 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -237.524601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.524601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.524601 (E_RNA) where: Base-Base interactions energy: -157.034 where: short stacking energy: -59.956 Base-Backbone interact. energy: 0.402 local terms energy: -80.892611 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -9.874 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -296.681727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.681727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.681727 (E_RNA) where: Base-Base interactions energy: -205.592 where: short stacking energy: -85.912 Base-Backbone interact. energy: -0.579 local terms energy: -90.511503 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -17.972 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: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -118.437785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.437785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.437785 (E_RNA) where: Base-Base interactions energy: -44.152 where: short stacking energy: -25.829 Base-Backbone interact. energy: -0.725 local terms energy: -73.560934 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -0.343 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: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -113.344815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.344815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.344815 (E_RNA) where: Base-Base interactions energy: -45.387 where: short stacking energy: -37.709 Base-Backbone interact. energy: 2.109 local terms energy: -70.066468 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: 0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -392.742111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.742111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.742111 (E_RNA) where: Base-Base interactions energy: -266.049 where: short stacking energy: -118.612 Base-Backbone interact. energy: -0.697 local terms energy: -125.996131 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -388.169312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.169312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.169312 (E_RNA) where: Base-Base interactions energy: -261.999 where: short stacking energy: -108.569 Base-Backbone interact. energy: -0.590 local terms energy: -125.580432 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -378.505491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.505491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.505491 (E_RNA) where: Base-Base interactions energy: -254.687 where: short stacking energy: -113.125 Base-Backbone interact. energy: -0.082 local terms energy: -123.736712 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -35.764 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: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -369.572930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.572930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.572930 (E_RNA) where: Base-Base interactions energy: -250.656 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.070 local terms energy: -118.846294 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -356.782153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.782153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.782153 (E_RNA) where: Base-Base interactions energy: -237.667 where: short stacking energy: -108.809 Base-Backbone interact. energy: -0.624 local terms energy: -118.491200 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -316.571307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.571307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.571307 (E_RNA) where: Base-Base interactions energy: -218.010 where: short stacking energy: -85.660 Base-Backbone interact. energy: -0.146 local terms energy: -98.415244 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -299.016397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.016397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.016397 (E_RNA) where: Base-Base interactions energy: -198.366 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.456 local terms energy: -100.194046 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -17.008 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -243.221366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.221366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.221366 (E_RNA) where: Base-Base interactions energy: -155.613 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.078 local terms energy: -87.530325 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -16.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -132.829405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.829405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.829405 (E_RNA) where: Base-Base interactions energy: -55.595 where: short stacking energy: -54.948 Base-Backbone interact. energy: -0.137 local terms energy: -77.097991 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -11.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -105.468223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.468223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.468223 (E_RNA) where: Base-Base interactions energy: -47.716 where: short stacking energy: -32.284 Base-Backbone interact. energy: 0.057 local terms energy: -57.809236 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -389.259860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.259860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.259860 (E_RNA) where: Base-Base interactions energy: -267.498 where: short stacking energy: -120.488 Base-Backbone interact. energy: -0.002 local terms energy: -121.760175 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -385.335115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.335115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.335115 (E_RNA) where: Base-Base interactions energy: -261.376 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.014 local terms energy: -123.944648 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -35.599 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -378.640085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.640085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.640085 (E_RNA) where: Base-Base interactions energy: -256.102 where: short stacking energy: -119.119 Base-Backbone interact. energy: -0.391 local terms energy: -122.147103 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -368.093570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.093570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.093570 (E_RNA) where: Base-Base interactions energy: -251.959 where: short stacking energy: -101.571 Base-Backbone interact. energy: -0.001 local terms energy: -116.133260 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -35.159 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: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -365.474476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.474476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.474476 (E_RNA) where: Base-Base interactions energy: -258.077 where: short stacking energy: -117.620 Base-Backbone interact. energy: 0.341 local terms energy: -107.738323 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -323.333993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.333993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.333993 (E_RNA) where: Base-Base interactions energy: -205.792 where: short stacking energy: -87.917 Base-Backbone interact. energy: -0.685 local terms energy: -116.856221 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -311.660592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.660592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.660592 (E_RNA) where: Base-Base interactions energy: -209.053 where: short stacking energy: -84.721 Base-Backbone interact. energy: -0.712 local terms energy: -101.896175 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -23.965 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: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -246.706810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.706810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.706810 (E_RNA) where: Base-Base interactions energy: -155.795 where: short stacking energy: -67.918 Base-Backbone interact. energy: -0.122 local terms energy: -90.789530 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -20.354 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: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -109.018311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.018311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.018311 (E_RNA) where: Base-Base interactions energy: -37.502 where: short stacking energy: -37.469 Base-Backbone interact. energy: 0.056 local terms energy: -71.572530 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -5.562 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: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -117.990416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.990416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.990416 (E_RNA) where: Base-Base interactions energy: -54.917 where: short stacking energy: -43.139 Base-Backbone interact. energy: 0.589 local terms energy: -63.662436 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -2.163 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: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -393.998407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.998407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.998407 (E_RNA) where: Base-Base interactions energy: -268.742 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.215 local terms energy: -125.041355 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -389.606067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.606067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.606067 (E_RNA) where: Base-Base interactions energy: -262.550 where: short stacking energy: -120.840 Base-Backbone interact. energy: -1.939 local terms energy: -125.116629 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -381.056130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.056130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.056130 (E_RNA) where: Base-Base interactions energy: -260.341 where: short stacking energy: -119.471 Base-Backbone interact. energy: -0.017 local terms energy: -120.698271 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -375.829558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.829558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.829558 (E_RNA) where: Base-Base interactions energy: -250.785 where: short stacking energy: -109.891 Base-Backbone interact. energy: -0.112 local terms energy: -124.932121 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -346.190261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.190261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.190261 (E_RNA) where: Base-Base interactions energy: -238.022 where: short stacking energy: -108.876 Base-Backbone interact. energy: -0.593 local terms energy: -107.575429 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -320.554992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.554992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.554992 (E_RNA) where: Base-Base interactions energy: -218.614 where: short stacking energy: -86.069 Base-Backbone interact. energy: -1.744 local terms energy: -100.197398 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -27.519 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: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -311.186244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.186244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.186244 (E_RNA) where: Base-Base interactions energy: -211.306 where: short stacking energy: -90.302 Base-Backbone interact. energy: -0.706 local terms energy: -99.173676 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -248.793540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.793540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.793540 (E_RNA) where: Base-Base interactions energy: -156.895 where: short stacking energy: -68.247 Base-Backbone interact. energy: -1.737 local terms energy: -90.161707 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -11.080 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: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -122.212916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.212916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.212916 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -29.411 Base-Backbone interact. energy: 1.231 local terms energy: -74.493103 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -16.872 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: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -99.929060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.929060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.929060 (E_RNA) where: Base-Base interactions energy: -37.156 where: short stacking energy: -32.557 Base-Backbone interact. energy: -0.262 local terms energy: -62.510962 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: 0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -394.641436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.641436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.641436 (E_RNA) where: Base-Base interactions energy: -269.525 where: short stacking energy: -121.787 Base-Backbone interact. energy: -0.360 local terms energy: -124.757049 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -388.123588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.123588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.123588 (E_RNA) where: Base-Base interactions energy: -259.458 where: short stacking energy: -115.259 Base-Backbone interact. energy: -0.057 local terms energy: -128.608062 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -367.113811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.113811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.113811 (E_RNA) where: Base-Base interactions energy: -244.633 where: short stacking energy: -108.252 Base-Backbone interact. energy: -0.011 local terms energy: -122.469834 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -17.215 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -370.326082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.326082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.326082 (E_RNA) where: Base-Base interactions energy: -250.195 where: short stacking energy: -112.082 Base-Backbone interact. energy: 0.570 local terms energy: -120.700659 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -361.963801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.963801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.963801 (E_RNA) where: Base-Base interactions energy: -243.052 where: short stacking energy: -113.177 Base-Backbone interact. energy: 0.524 local terms energy: -119.434974 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -307.054651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.054651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.054651 (E_RNA) where: Base-Base interactions energy: -195.533 where: short stacking energy: -82.761 Base-Backbone interact. energy: -0.338 local terms energy: -111.184203 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -274.174121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.174121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.174121 (E_RNA) where: Base-Base interactions energy: -175.918 where: short stacking energy: -79.882 Base-Backbone interact. energy: -0.680 local terms energy: -97.576345 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -255.540330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.540330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.540330 (E_RNA) where: Base-Base interactions energy: -167.076 where: short stacking energy: -66.027 Base-Backbone interact. energy: 0.077 local terms energy: -88.541298 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -15.687 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: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -124.252807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.252807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.252807 (E_RNA) where: Base-Base interactions energy: -46.884 where: short stacking energy: -44.405 Base-Backbone interact. energy: 0.480 local terms energy: -77.849400 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -112.561698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.561698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.561698 (E_RNA) where: Base-Base interactions energy: -55.110 where: short stacking energy: -42.349 Base-Backbone interact. energy: -0.099 local terms energy: -57.352705 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -1.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -388.872406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.872406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.872406 (E_RNA) where: Base-Base interactions energy: -269.618 where: short stacking energy: -121.817 Base-Backbone interact. energy: -0.010 local terms energy: -119.244262 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -381.969640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.969640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.969640 (E_RNA) where: Base-Base interactions energy: -260.765 where: short stacking energy: -116.724 Base-Backbone interact. energy: -0.145 local terms energy: -121.060087 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -385.609040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.609040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.609040 (E_RNA) where: Base-Base interactions energy: -268.825 where: short stacking energy: -126.430 Base-Backbone interact. energy: -0.296 local terms energy: -116.488015 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -16.535 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -387.792233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.792233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.792233 (E_RNA) where: Base-Base interactions energy: -266.707 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.104 local terms energy: -120.980767 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -356.378140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.378140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.378140 (E_RNA) where: Base-Base interactions energy: -244.116 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.005 local terms energy: -112.256993 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -327.462442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.462442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.462442 (E_RNA) where: Base-Base interactions energy: -229.428 where: short stacking energy: -83.723 Base-Backbone interact. energy: -0.422 local terms energy: -97.612698 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -26.128 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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -267.431467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.431467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.431467 (E_RNA) where: Base-Base interactions energy: -178.949 where: short stacking energy: -76.836 Base-Backbone interact. energy: -0.412 local terms energy: -88.070220 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -224.904933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.904933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.904933 (E_RNA) where: Base-Base interactions energy: -139.365 where: short stacking energy: -58.410 Base-Backbone interact. energy: -0.704 local terms energy: -84.836435 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -107.292931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.292931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.292931 (E_RNA) where: Base-Base interactions energy: -34.641 where: short stacking energy: -30.994 Base-Backbone interact. energy: -0.168 local terms energy: -72.483378 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -117.028335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.028335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.028335 (E_RNA) where: Base-Base interactions energy: -49.889 where: short stacking energy: -24.247 Base-Backbone interact. energy: -0.057 local terms energy: -67.082370 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: 4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -389.424176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.424176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.424176 (E_RNA) where: Base-Base interactions energy: -268.715 where: short stacking energy: -120.646 Base-Backbone interact. energy: -0.003 local terms energy: -120.706591 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -10.891 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -384.080355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.080355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.080355 (E_RNA) where: Base-Base interactions energy: -254.230 where: short stacking energy: -118.727 Base-Backbone interact. energy: -0.614 local terms energy: -129.236270 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -381.167835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.167835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.167835 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -114.544 Base-Backbone interact. energy: -0.674 local terms energy: -122.258876 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -16.739 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: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -363.380782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.380782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.380782 (E_RNA) where: Base-Base interactions energy: -249.434 where: short stacking energy: -100.324 Base-Backbone interact. energy: -0.179 local terms energy: -113.767661 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -365.952941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.952941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.952941 (E_RNA) where: Base-Base interactions energy: -249.574 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.012 local terms energy: -116.366414 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -331.207271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.207271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.207271 (E_RNA) where: Base-Base interactions energy: -226.408 where: short stacking energy: -89.435 Base-Backbone interact. energy: -0.202 local terms energy: -104.597231 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -28.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -218.595251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.595251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.595251 (E_RNA) where: Base-Base interactions energy: -124.849 where: short stacking energy: -71.532 Base-Backbone interact. energy: -0.362 local terms energy: -93.383944 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -17.808 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: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -246.173915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.173915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.173915 (E_RNA) where: Base-Base interactions energy: -153.360 where: short stacking energy: -65.331 Base-Backbone interact. energy: -0.215 local terms energy: -92.598728 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -18.008 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -128.586273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.586273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.586273 (E_RNA) where: Base-Base interactions energy: -60.036 where: short stacking energy: -33.033 Base-Backbone interact. energy: -0.968 local terms energy: -67.582315 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: 3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -106.820506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.820506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.820506 (E_RNA) where: Base-Base interactions energy: -38.322 where: short stacking energy: -27.249 Base-Backbone interact. energy: -1.449 local terms energy: -67.049663 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: 6.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -398.882054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.882054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.882054 (E_RNA) where: Base-Base interactions energy: -266.780 where: short stacking energy: -128.802 Base-Backbone interact. energy: -0.060 local terms energy: -132.041504 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -382.787443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.787443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.787443 (E_RNA) where: Base-Base interactions energy: -265.247 where: short stacking energy: -114.451 Base-Backbone interact. energy: -0.043 local terms energy: -117.496911 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -33.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -371.338189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.338189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.338189 (E_RNA) where: Base-Base interactions energy: -254.609 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.563 local terms energy: -116.166082 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -17.773 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: 412 Temperature: 1.050000 Total energy: -371.730841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.730841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.730841 (E_RNA) where: Base-Base interactions energy: -252.425 where: short stacking energy: -113.882 Base-Backbone interact. energy: -1.626 local terms energy: -117.680177 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -348.199425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.199425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.199425 (E_RNA) where: Base-Base interactions energy: -240.018 where: short stacking energy: -100.143 Base-Backbone interact. energy: -1.666 local terms energy: -106.515662 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -13.074 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: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -353.711915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.711915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.711915 (E_RNA) where: Base-Base interactions energy: -243.577 where: short stacking energy: -106.174 Base-Backbone interact. energy: -0.003 local terms energy: -110.132643 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -228.674244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.674244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.674244 (E_RNA) where: Base-Base interactions energy: -140.498 where: short stacking energy: -60.260 Base-Backbone interact. energy: -0.433 local terms energy: -87.743008 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -262.431957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.431957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.431957 (E_RNA) where: Base-Base interactions energy: -172.866 where: short stacking energy: -72.638 Base-Backbone interact. energy: -0.173 local terms energy: -89.392387 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -133.926067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.926067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.926067 (E_RNA) where: Base-Base interactions energy: -67.333 where: short stacking energy: -39.488 Base-Backbone interact. energy: -0.213 local terms energy: -66.380298 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -113.719946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.719946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.719946 (E_RNA) where: Base-Base interactions energy: -42.242 where: short stacking energy: -41.209 Base-Backbone interact. energy: -1.399 local terms energy: -70.079470 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -3.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -383.675444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.675444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.675444 (E_RNA) where: Base-Base interactions energy: -266.336 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.010 local terms energy: -117.329812 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -371.467368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.467368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.467368 (E_RNA) where: Base-Base interactions energy: -256.954 where: short stacking energy: -110.260 Base-Backbone interact. energy: -0.056 local terms energy: -114.458258 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -380.404975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.404975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.404975 (E_RNA) where: Base-Base interactions energy: -256.229 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.020 local terms energy: -124.156367 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -373.744130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.744130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.744130 (E_RNA) where: Base-Base interactions energy: -250.661 where: short stacking energy: -105.180 Base-Backbone interact. energy: -0.193 local terms energy: -122.890035 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -16.067 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: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -335.747036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.747036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.747036 (E_RNA) where: Base-Base interactions energy: -232.096 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.455 local terms energy: -103.196557 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -30.330 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -354.361497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.361497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.361497 (E_RNA) where: Base-Base interactions energy: -236.804 where: short stacking energy: -102.680 Base-Backbone interact. energy: -0.048 local terms energy: -117.509713 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -31.022 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: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -223.790992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.790992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.790992 (E_RNA) where: Base-Base interactions energy: -143.237 where: short stacking energy: -65.285 Base-Backbone interact. energy: -1.835 local terms energy: -78.718454 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -301.566304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.566304 (E_RNA) where: Base-Base interactions energy: -191.300 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.441 local terms energy: -109.825659 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -115.199605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.199605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.199605 (E_RNA) where: Base-Base interactions energy: -36.293 where: short stacking energy: -32.832 Base-Backbone interact. energy: -0.242 local terms energy: -78.663954 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -107.919061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.919061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.919061 (E_RNA) where: Base-Base interactions energy: -34.763 where: short stacking energy: -20.337 Base-Backbone interact. energy: -0.228 local terms energy: -72.928008 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: 5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -384.112130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.112130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.112130 (E_RNA) where: Base-Base interactions energy: -265.331 where: short stacking energy: -114.546 Base-Backbone interact. energy: -0.591 local terms energy: -118.189819 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -34.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -374.647768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.647768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.647768 (E_RNA) where: Base-Base interactions energy: -251.948 where: short stacking energy: -112.311 Base-Backbone interact. energy: -0.107 local terms energy: -122.591996 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -384.373200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.373200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.373200 (E_RNA) where: Base-Base interactions energy: -256.368 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.003 local terms energy: -128.003081 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -374.201248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.201248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.201248 (E_RNA) where: Base-Base interactions energy: -253.965 where: short stacking energy: -110.626 Base-Backbone interact. energy: -0.032 local terms energy: -120.204591 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -354.848955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.848955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.848955 (E_RNA) where: Base-Base interactions energy: -253.909 where: short stacking energy: -111.847 Base-Backbone interact. energy: -0.223 local terms energy: -100.717528 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -336.252661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.252661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.252661 (E_RNA) where: Base-Base interactions energy: -233.735 where: short stacking energy: -95.534 Base-Backbone interact. energy: -0.506 local terms energy: -102.010990 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -321.727774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.727774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.727774 (E_RNA) where: Base-Base interactions energy: -217.192 where: short stacking energy: -99.818 Base-Backbone interact. energy: -0.263 local terms energy: -104.273492 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -205.897971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.897971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.897971 (E_RNA) where: Base-Base interactions energy: -127.500 where: short stacking energy: -64.355 Base-Backbone interact. energy: 1.477 local terms energy: -79.875071 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -13.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -121.504193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.504193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.504193 (E_RNA) where: Base-Base interactions energy: -45.671 where: short stacking energy: -41.308 Base-Backbone interact. energy: -0.637 local terms energy: -75.196052 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -3.295 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: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -113.923287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.923287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.923287 (E_RNA) where: Base-Base interactions energy: -41.705 where: short stacking energy: -33.615 Base-Backbone interact. energy: -0.179 local terms energy: -72.039479 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -7.467 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: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -390.430491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.430491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.430491 (E_RNA) where: Base-Base interactions energy: -270.166 where: short stacking energy: -121.054 Base-Backbone interact. energy: 0.322 local terms energy: -120.586588 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -16.152 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -392.074348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.074348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.074348 (E_RNA) where: Base-Base interactions energy: -257.266 where: short stacking energy: -122.168 Base-Backbone interact. energy: -1.130 local terms energy: -133.678572 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -379.708559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.708559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.708559 (E_RNA) where: Base-Base interactions energy: -255.689 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.379 local terms energy: -123.640176 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -371.186826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.186826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.186826 (E_RNA) where: Base-Base interactions energy: -248.023 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.011 local terms energy: -123.152997 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -20.643 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: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -361.931873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.931873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.931873 (E_RNA) where: Base-Base interactions energy: -253.580 where: short stacking energy: -103.948 Base-Backbone interact. energy: -0.150 local terms energy: -108.202004 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -27.801 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: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -329.359244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.359244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.359244 (E_RNA) where: Base-Base interactions energy: -221.616 where: short stacking energy: -97.050 Base-Backbone interact. energy: -0.354 local terms energy: -107.389112 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -13.314 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -301.240223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.240223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.240223 (E_RNA) where: Base-Base interactions energy: -198.370 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.082 local terms energy: -102.788360 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -199.512968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.512968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.512968 (E_RNA) where: Base-Base interactions energy: -110.382 where: short stacking energy: -52.024 Base-Backbone interact. energy: -0.228 local terms energy: -88.902506 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -113.028058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.028058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.028058 (E_RNA) where: Base-Base interactions energy: -46.809 where: short stacking energy: -32.889 Base-Backbone interact. energy: 0.760 local terms energy: -66.978711 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: 6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -115.338550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.338550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.338550 (E_RNA) where: Base-Base interactions energy: -47.011 where: short stacking energy: -44.914 Base-Backbone interact. energy: 0.209 local terms energy: -68.535925 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -6.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -393.351086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.351086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.351086 (E_RNA) where: Base-Base interactions energy: -262.430 where: short stacking energy: -119.593 Base-Backbone interact. energy: -0.024 local terms energy: -130.897388 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -388.508807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.508807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.508807 (E_RNA) where: Base-Base interactions energy: -265.219 where: short stacking energy: -114.375 Base-Backbone interact. energy: -0.088 local terms energy: -123.201607 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -384.357541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.357541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.357541 (E_RNA) where: Base-Base interactions energy: -263.545 where: short stacking energy: -114.517 Base-Backbone interact. energy: -0.079 local terms energy: -120.733334 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -362.770908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.770908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.770908 (E_RNA) where: Base-Base interactions energy: -244.260 where: short stacking energy: -112.955 Base-Backbone interact. energy: -0.004 local terms energy: -118.507341 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -14.424 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: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -368.965713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.965713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.965713 (E_RNA) where: Base-Base interactions energy: -249.834 where: short stacking energy: -117.577 Base-Backbone interact. energy: -0.000 local terms energy: -119.131533 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -22.143 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -324.732864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.732864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.732864 (E_RNA) where: Base-Base interactions energy: -223.410 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.056 local terms energy: -101.266915 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -293.644105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.644105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.644105 (E_RNA) where: Base-Base interactions energy: -203.490 where: short stacking energy: -75.096 Base-Backbone interact. energy: -1.208 local terms energy: -88.946843 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -12.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -208.533596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.533596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.533596 (E_RNA) where: Base-Base interactions energy: -126.786 where: short stacking energy: -59.848 Base-Backbone interact. energy: -0.460 local terms energy: -81.287335 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -13.329 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: 9, replica: 6 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -121.024161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.024161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.024161 (E_RNA) where: Base-Base interactions energy: -41.689 where: short stacking energy: -26.282 Base-Backbone interact. energy: 0.590 local terms energy: -79.925098 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -1.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -115.261204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.261204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.261204 (E_RNA) where: Base-Base interactions energy: -42.263 where: short stacking energy: -40.447 Base-Backbone interact. energy: -0.115 local terms energy: -72.883868 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -397.535840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.535840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.535840 (E_RNA) where: Base-Base interactions energy: -271.230 where: short stacking energy: -120.699 Base-Backbone interact. energy: -0.201 local terms energy: -126.104441 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -389.667769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.667769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.667769 (E_RNA) where: Base-Base interactions energy: -262.449 where: short stacking energy: -116.679 Base-Backbone interact. energy: -0.596 local terms energy: -126.622232 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -373.754101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.754101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.754101 (E_RNA) where: Base-Base interactions energy: -256.342 where: short stacking energy: -111.664 Base-Backbone interact. energy: -0.075 local terms energy: -117.337057 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -371.954377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.954377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.954377 (E_RNA) where: Base-Base interactions energy: -254.259 where: short stacking energy: -116.657 Base-Backbone interact. energy: -0.019 local terms energy: -117.676739 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -359.918032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.918032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.918032 (E_RNA) where: Base-Base interactions energy: -243.206 where: short stacking energy: -108.019 Base-Backbone interact. energy: -1.169 local terms energy: -115.542143 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -323.162158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.162158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.162158 (E_RNA) where: Base-Base interactions energy: -219.623 where: short stacking energy: -100.722 Base-Backbone interact. energy: -0.517 local terms energy: -103.021942 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -28.771 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -315.153220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.153220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.153220 (E_RNA) where: Base-Base interactions energy: -205.261 where: short stacking energy: -92.086 Base-Backbone interact. energy: 0.442 local terms energy: -110.334842 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -237.088786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.088786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.088786 (E_RNA) where: Base-Base interactions energy: -162.340 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.220 local terms energy: -74.528589 where: bonds (distance) C4'-P energy: -9.092 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -111.252417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.252417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.252417 (E_RNA) where: Base-Base interactions energy: -37.571 where: short stacking energy: -33.447 Base-Backbone interact. energy: 0.081 local terms energy: -73.762280 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -110.595269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.595269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.595269 (E_RNA) where: Base-Base interactions energy: -35.329 where: short stacking energy: -35.298 Base-Backbone interact. energy: 0.942 local terms energy: -76.208319 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -11.449 flat angles P-C4'-P energy: -13.015 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: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -388.238508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.238508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.238508 (E_RNA) where: Base-Base interactions energy: -265.457 where: short stacking energy: -119.533 Base-Backbone interact. energy: -0.133 local terms energy: -122.648196 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -378.503870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.503870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.503870 (E_RNA) where: Base-Base interactions energy: -259.368 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.532 local terms energy: -118.604331 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -378.647372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.647372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.647372 (E_RNA) where: Base-Base interactions energy: -260.077 where: short stacking energy: -112.676 Base-Backbone interact. energy: -0.001 local terms energy: -118.569460 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -358.259239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.259239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.259239 (E_RNA) where: Base-Base interactions energy: -243.266 where: short stacking energy: -110.359 Base-Backbone interact. energy: -0.402 local terms energy: -114.591080 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -17.395 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -331.819657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.819657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.819657 (E_RNA) where: Base-Base interactions energy: -227.298 where: short stacking energy: -97.237 Base-Backbone interact. energy: -0.342 local terms energy: -104.179859 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -356.986637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.986637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.986637 (E_RNA) where: Base-Base interactions energy: -235.286 where: short stacking energy: -108.596 Base-Backbone interact. energy: -0.012 local terms energy: -121.689447 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -15.592 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: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -314.960544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.960544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.960544 (E_RNA) where: Base-Base interactions energy: -219.400 where: short stacking energy: -91.113 Base-Backbone interact. energy: -0.091 local terms energy: -95.468988 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -236.415748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.415748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.415748 (E_RNA) where: Base-Base interactions energy: -151.071 where: short stacking energy: -56.662 Base-Backbone interact. energy: -0.597 local terms energy: -84.747976 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -3.564 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -111.936440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.936440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.936440 (E_RNA) where: Base-Base interactions energy: -50.156 where: short stacking energy: -33.090 Base-Backbone interact. energy: -0.199 local terms energy: -61.582009 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -113.196891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.196891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.196891 (E_RNA) where: Base-Base interactions energy: -50.884 where: short stacking energy: -42.983 Base-Backbone interact. energy: -0.311 local terms energy: -62.002067 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -5.064 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -388.416445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.416445 (E_RNA) where: Base-Base interactions energy: -273.681 where: short stacking energy: -123.115 Base-Backbone interact. energy: 0.169 local terms energy: -114.904893 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -37.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -393.633639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.633639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.633639 (E_RNA) where: Base-Base interactions energy: -259.686 where: short stacking energy: -115.356 Base-Backbone interact. energy: 0.840 local terms energy: -134.787634 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -362.826467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.826467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.826467 (E_RNA) where: Base-Base interactions energy: -242.932 where: short stacking energy: -102.766 Base-Backbone interact. energy: -0.085 local terms energy: -119.809519 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -372.824059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.824059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.824059 (E_RNA) where: Base-Base interactions energy: -252.651 where: short stacking energy: -103.976 Base-Backbone interact. energy: -0.008 local terms energy: -120.165069 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -326.639260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.639260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.639260 (E_RNA) where: Base-Base interactions energy: -222.213 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.034 local terms energy: -104.391812 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -358.045741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.045741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.045741 (E_RNA) where: Base-Base interactions energy: -239.612 where: short stacking energy: -107.835 Base-Backbone interact. energy: -0.216 local terms energy: -118.218257 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -308.317817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.317817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.317817 (E_RNA) where: Base-Base interactions energy: -212.740 where: short stacking energy: -82.235 Base-Backbone interact. energy: -0.260 local terms energy: -95.317572 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -24.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -229.837487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.837487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.837487 (E_RNA) where: Base-Base interactions energy: -143.880 where: short stacking energy: -59.407 Base-Backbone interact. energy: -0.234 local terms energy: -85.723550 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -12.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -118.166812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.166812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.166812 (E_RNA) where: Base-Base interactions energy: -38.499 where: short stacking energy: -32.149 Base-Backbone interact. energy: -0.504 local terms energy: -79.163450 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -114.111607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.111607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.111607 (E_RNA) where: Base-Base interactions energy: -40.900 where: short stacking energy: -36.461 Base-Backbone interact. energy: 3.736 local terms energy: -76.948113 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -18.057 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: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -387.641328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.641328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.641328 (E_RNA) where: Base-Base interactions energy: -261.799 where: short stacking energy: -114.105 Base-Backbone interact. energy: -0.165 local terms energy: -125.677837 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -390.216524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.216524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.216524 (E_RNA) where: Base-Base interactions energy: -264.186 where: short stacking energy: -125.522 Base-Backbone interact. energy: -0.791 local terms energy: -125.240035 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -385.154332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.154332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.154332 (E_RNA) where: Base-Base interactions energy: -259.583 where: short stacking energy: -122.433 Base-Backbone interact. energy: 0.746 local terms energy: -126.317338 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -377.814026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.814026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.814026 (E_RNA) where: Base-Base interactions energy: -253.514 where: short stacking energy: -115.255 Base-Backbone interact. energy: 1.822 local terms energy: -126.121628 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -15.895 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -358.152498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.152498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.152498 (E_RNA) where: Base-Base interactions energy: -243.058 where: short stacking energy: -105.385 Base-Backbone interact. energy: 0.236 local terms energy: -115.329706 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -306.893988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.893988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.893988 (E_RNA) where: Base-Base interactions energy: -214.060 where: short stacking energy: -86.390 Base-Backbone interact. energy: -0.498 local terms energy: -92.336761 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -21.871 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: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -314.553318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.553318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.553318 (E_RNA) where: Base-Base interactions energy: -209.232 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.683 local terms energy: -104.637796 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -231.705851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.705851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.705851 (E_RNA) where: Base-Base interactions energy: -156.536 where: short stacking energy: -66.392 Base-Backbone interact. energy: -0.484 local terms energy: -74.685707 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -14.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -110.516924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.516924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.516924 (E_RNA) where: Base-Base interactions energy: -35.811 where: short stacking energy: -35.032 Base-Backbone interact. energy: -0.323 local terms energy: -74.382773 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -4.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -110.933461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.933461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.933461 (E_RNA) where: Base-Base interactions energy: -43.381 where: short stacking energy: -23.086 Base-Backbone interact. energy: 3.437 local terms energy: -70.989897 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -1.101 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: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -400.845491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.845491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.845491 (E_RNA) where: Base-Base interactions energy: -269.628 where: short stacking energy: -120.122 Base-Backbone interact. energy: -0.000 local terms energy: -131.217207 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -22.702 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -398.002860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.002860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.002860 (E_RNA) where: Base-Base interactions energy: -264.766 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.014 local terms energy: -133.223023 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -37.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -380.859858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.859858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.859858 (E_RNA) where: Base-Base interactions energy: -265.583 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.020 local terms energy: -115.256945 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -17.442 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: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -370.715746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.715746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.715746 (E_RNA) where: Base-Base interactions energy: -247.015 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.391 local terms energy: -123.309481 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -353.681382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.681382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.681382 (E_RNA) where: Base-Base interactions energy: -237.977 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.000 local terms energy: -115.703947 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -314.355606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.355606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.355606 (E_RNA) where: Base-Base interactions energy: -208.628 where: short stacking energy: -87.959 Base-Backbone interact. energy: -0.346 local terms energy: -105.381868 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -29.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -316.254914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.254914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.254914 (E_RNA) where: Base-Base interactions energy: -216.179 where: short stacking energy: -85.086 Base-Backbone interact. energy: -0.131 local terms energy: -99.945233 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -242.652616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.652616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.652616 (E_RNA) where: Base-Base interactions energy: -154.619 where: short stacking energy: -68.505 Base-Backbone interact. energy: -0.199 local terms energy: -87.835138 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -11.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -109.687566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.687566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.687566 (E_RNA) where: Base-Base interactions energy: -40.544 where: short stacking energy: -38.504 Base-Backbone interact. energy: -0.147 local terms energy: -68.995929 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -120.370047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.370047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.370047 (E_RNA) where: Base-Base interactions energy: -38.368 where: short stacking energy: -28.209 Base-Backbone interact. energy: 1.548 local terms energy: -83.549500 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -1.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -405.220630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.220630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.220630 (E_RNA) where: Base-Base interactions energy: -272.250 where: short stacking energy: -120.645 Base-Backbone interact. energy: -0.619 local terms energy: -132.351012 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -387.471271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.471271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.471271 (E_RNA) where: Base-Base interactions energy: -266.736 where: short stacking energy: -124.663 Base-Backbone interact. energy: -0.001 local terms energy: -120.734104 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -378.288991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.288991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.288991 (E_RNA) where: Base-Base interactions energy: -255.815 where: short stacking energy: -112.836 Base-Backbone interact. energy: -0.531 local terms energy: -121.942809 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -361.512520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.512520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.512520 (E_RNA) where: Base-Base interactions energy: -243.930 where: short stacking energy: -113.595 Base-Backbone interact. energy: -0.265 local terms energy: -117.317800 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -335.506275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.506275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.506275 (E_RNA) where: Base-Base interactions energy: -221.577 where: short stacking energy: -95.425 Base-Backbone interact. energy: 0.456 local terms energy: -114.385603 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -30.245 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: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -325.677848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.677848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.677848 (E_RNA) where: Base-Base interactions energy: -214.104 where: short stacking energy: -90.200 Base-Backbone interact. energy: -0.100 local terms energy: -111.473834 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -254.643964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.643964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.643964 (E_RNA) where: Base-Base interactions energy: -165.150 where: short stacking energy: -59.213 Base-Backbone interact. energy: -0.138 local terms energy: -89.355477 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -15.890 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: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -296.218456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.218456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.218456 (E_RNA) where: Base-Base interactions energy: -199.343 where: short stacking energy: -83.153 Base-Backbone interact. energy: -0.159 local terms energy: -96.717109 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -23.429 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: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -111.605570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.605570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.605570 (E_RNA) where: Base-Base interactions energy: -43.969 where: short stacking energy: -42.702 Base-Backbone interact. energy: -0.459 local terms energy: -67.176995 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -2.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -106.036431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.036431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.036431 (E_RNA) where: Base-Base interactions energy: -33.055 where: short stacking energy: -29.423 Base-Backbone interact. energy: 0.711 local terms energy: -73.692936 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -396.269000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.269000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.269000 (E_RNA) where: Base-Base interactions energy: -272.498 where: short stacking energy: -122.551 Base-Backbone interact. energy: -0.159 local terms energy: -123.612543 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -386.980088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.980088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.980088 (E_RNA) where: Base-Base interactions energy: -262.313 where: short stacking energy: -117.846 Base-Backbone interact. energy: -0.656 local terms energy: -124.010913 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -17.827 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -384.732334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.732334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.732334 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -126.857 Base-Backbone interact. energy: -0.901 local terms energy: -120.169833 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -386.148697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.148697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.148697 (E_RNA) where: Base-Base interactions energy: -269.168 where: short stacking energy: -119.306 Base-Backbone interact. energy: -0.044 local terms energy: -116.936937 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -311.375701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.375701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.375701 (E_RNA) where: Base-Base interactions energy: -204.961 where: short stacking energy: -79.720 Base-Backbone interact. energy: -0.257 local terms energy: -106.158309 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -20.391 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: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -363.428912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.428912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.428912 (E_RNA) where: Base-Base interactions energy: -240.455 where: short stacking energy: -105.630 Base-Backbone interact. energy: -0.102 local terms energy: -122.871918 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -270.230493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.230493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.230493 (E_RNA) where: Base-Base interactions energy: -168.747 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.228 local terms energy: -101.256225 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -15.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -306.119583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.119583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.119583 (E_RNA) where: Base-Base interactions energy: -208.105 where: short stacking energy: -83.601 Base-Backbone interact. energy: -0.296 local terms energy: -97.718862 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -109.767179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.767179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.767179 (E_RNA) where: Base-Base interactions energy: -44.038 where: short stacking energy: -40.835 Base-Backbone interact. energy: -0.425 local terms energy: -65.304296 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -109.681131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.681131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.681131 (E_RNA) where: Base-Base interactions energy: -37.569 where: short stacking energy: -33.250 Base-Backbone interact. energy: 0.104 local terms energy: -72.216742 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -399.020325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.020325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.020325 (E_RNA) where: Base-Base interactions energy: -268.637 where: short stacking energy: -123.575 Base-Backbone interact. energy: -0.239 local terms energy: -130.144096 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -383.079247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.079247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.079247 (E_RNA) where: Base-Base interactions energy: -255.967 where: short stacking energy: -107.558 Base-Backbone interact. energy: -0.245 local terms energy: -126.867641 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -394.705586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.705586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.705586 (E_RNA) where: Base-Base interactions energy: -262.001 where: short stacking energy: -120.070 Base-Backbone interact. energy: -0.733 local terms energy: -131.970731 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -367.665008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.665008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.665008 (E_RNA) where: Base-Base interactions energy: -252.616 where: short stacking energy: -113.958 Base-Backbone interact. energy: -0.230 local terms energy: -114.818752 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -358.601308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.601308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.601308 (E_RNA) where: Base-Base interactions energy: -242.427 where: short stacking energy: -107.771 Base-Backbone interact. energy: -0.075 local terms energy: -116.098717 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -18.483 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: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -335.331656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.331656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.331656 (E_RNA) where: Base-Base interactions energy: -218.921 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.317 local terms energy: -116.093420 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -318.611876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.611876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.611876 (E_RNA) where: Base-Base interactions energy: -219.926 where: short stacking energy: -94.527 Base-Backbone interact. energy: -1.434 local terms energy: -97.251520 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -238.411590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.411590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.411590 (E_RNA) where: Base-Base interactions energy: -144.857 where: short stacking energy: -66.800 Base-Backbone interact. energy: -0.312 local terms energy: -93.242599 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -18.320 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -18.191 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -116.254029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.254029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.254029 (E_RNA) where: Base-Base interactions energy: -46.353 where: short stacking energy: -40.910 Base-Backbone interact. energy: 2.244 local terms energy: -72.145311 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -98.844498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.844498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.844498 (E_RNA) where: Base-Base interactions energy: -44.218 where: short stacking energy: -35.621 Base-Backbone interact. energy: -0.264 local terms energy: -54.362663 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: 0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -391.323890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.323890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.323890 (E_RNA) where: Base-Base interactions energy: -262.867 where: short stacking energy: -122.816 Base-Backbone interact. energy: 1.345 local terms energy: -129.801749 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -380.848331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.848331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.848331 (E_RNA) where: Base-Base interactions energy: -258.151 where: short stacking energy: -115.859 Base-Backbone interact. energy: -0.265 local terms energy: -122.433068 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -32.988 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: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -377.694168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.694168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.694168 (E_RNA) where: Base-Base interactions energy: -254.346 where: short stacking energy: -122.557 Base-Backbone interact. energy: -0.063 local terms energy: -123.284447 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -359.721511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.721511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.721511 (E_RNA) where: Base-Base interactions energy: -250.342 where: short stacking energy: -107.437 Base-Backbone interact. energy: -0.036 local terms energy: -109.343184 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -13.769 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: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -354.188137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.188137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.188137 (E_RNA) where: Base-Base interactions energy: -240.295 where: short stacking energy: -107.515 Base-Backbone interact. energy: -0.195 local terms energy: -113.698121 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -307.630662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.630662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.630662 (E_RNA) where: Base-Base interactions energy: -210.021 where: short stacking energy: -83.633 Base-Backbone interact. energy: -0.219 local terms energy: -97.390818 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -22.317 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: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -306.534989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.534989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.534989 (E_RNA) where: Base-Base interactions energy: -203.818 where: short stacking energy: -82.583 Base-Backbone interact. energy: -1.132 local terms energy: -101.584927 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -212.738838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.738838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.738838 (E_RNA) where: Base-Base interactions energy: -133.264 where: short stacking energy: -60.499 Base-Backbone interact. energy: 0.131 local terms energy: -79.605716 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -115.861650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.861650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.861650 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -39.360 Base-Backbone interact. energy: -0.110 local terms energy: -76.325985 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -1.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -132.648349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.648349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.648349 (E_RNA) where: Base-Base interactions energy: -59.112 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.626 local terms energy: -72.910406 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -385.262083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.262083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.262083 (E_RNA) where: Base-Base interactions energy: -266.618 where: short stacking energy: -119.442 Base-Backbone interact. energy: -0.078 local terms energy: -118.566050 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -387.025393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.025393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.025393 (E_RNA) where: Base-Base interactions energy: -265.573 where: short stacking energy: -123.727 Base-Backbone interact. energy: -0.787 local terms energy: -120.665077 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -383.400099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.400099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.400099 (E_RNA) where: Base-Base interactions energy: -255.755 where: short stacking energy: -121.682 Base-Backbone interact. energy: -0.283 local terms energy: -127.361654 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -363.139009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.139009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.139009 (E_RNA) where: Base-Base interactions energy: -240.421 where: short stacking energy: -105.440 Base-Backbone interact. energy: -0.183 local terms energy: -122.534590 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -31.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -361.495822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.495822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.495822 (E_RNA) where: Base-Base interactions energy: -242.047 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.003 local terms energy: -119.445758 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -35.281 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: 426 Temperature: 1.150000 Total energy: -306.332460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.332460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.332460 (E_RNA) where: Base-Base interactions energy: -217.795 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.741 local terms energy: -87.796146 where: bonds (distance) C4'-P energy: -11.067 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -19.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -311.785430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.785430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.785430 (E_RNA) where: Base-Base interactions energy: -206.707 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.113 local terms energy: -104.964923 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -216.349656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.349656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.349656 (E_RNA) where: Base-Base interactions energy: -128.061 where: short stacking energy: -63.055 Base-Backbone interact. energy: -0.063 local terms energy: -88.225608 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -10.885 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -123.496431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.496431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.496431 (E_RNA) where: Base-Base interactions energy: -47.460 where: short stacking energy: -34.136 Base-Backbone interact. energy: -0.902 local terms energy: -75.134395 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -112.843754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.843754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.843754 (E_RNA) where: Base-Base interactions energy: -51.022 where: short stacking energy: -33.419 Base-Backbone interact. energy: -0.700 local terms energy: -61.122129 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: 0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -393.175910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.175910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.175910 (E_RNA) where: Base-Base interactions energy: -267.665 where: short stacking energy: -115.763 Base-Backbone interact. energy: -0.692 local terms energy: -124.818726 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -10.771 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -390.399774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.399774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.399774 (E_RNA) where: Base-Base interactions energy: -267.843 where: short stacking energy: -121.451 Base-Backbone interact. energy: -0.472 local terms energy: -122.084420 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -20.906 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: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -375.747680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.747680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.747680 (E_RNA) where: Base-Base interactions energy: -254.024 where: short stacking energy: -119.176 Base-Backbone interact. energy: -0.046 local terms energy: -121.677454 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -37.199 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: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -362.219134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.219134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.219134 (E_RNA) where: Base-Base interactions energy: -243.488 where: short stacking energy: -110.623 Base-Backbone interact. energy: -0.198 local terms energy: -118.533669 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -365.288859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.288859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.288859 (E_RNA) where: Base-Base interactions energy: -246.091 where: short stacking energy: -110.857 Base-Backbone interact. energy: -0.025 local terms energy: -119.172697 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -329.866410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.866410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.866410 (E_RNA) where: Base-Base interactions energy: -231.560 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.257 local terms energy: -98.049319 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -319.590911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.590911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.590911 (E_RNA) where: Base-Base interactions energy: -215.898 where: short stacking energy: -84.277 Base-Backbone interact. energy: -0.106 local terms energy: -103.586545 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -215.004367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.004367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.004367 (E_RNA) where: Base-Base interactions energy: -118.868 where: short stacking energy: -67.693 Base-Backbone interact. energy: 0.333 local terms energy: -96.469178 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -15.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -125.365033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.365033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.365033 (E_RNA) where: Base-Base interactions energy: -49.401 where: short stacking energy: -39.345 Base-Backbone interact. energy: -0.213 local terms energy: -75.751318 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -3.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -101.577956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.577956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.577956 (E_RNA) where: Base-Base interactions energy: -30.995 where: short stacking energy: -24.969 Base-Backbone interact. energy: -1.065 local terms energy: -69.517716 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -10.796 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -394.295384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.295384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.295384 (E_RNA) where: Base-Base interactions energy: -268.667 where: short stacking energy: -123.785 Base-Backbone interact. energy: -1.185 local terms energy: -124.442941 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -386.823059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.823059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.823059 (E_RNA) where: Base-Base interactions energy: -261.385 where: short stacking energy: -118.575 Base-Backbone interact. energy: 0.560 local terms energy: -125.997925 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -370.929392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.929392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.929392 (E_RNA) where: Base-Base interactions energy: -255.498 where: short stacking energy: -103.073 Base-Backbone interact. energy: -0.251 local terms energy: -115.180738 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -377.439868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.439868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.439868 (E_RNA) where: Base-Base interactions energy: -266.145 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.006 local terms energy: -111.289322 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -11.212 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: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -324.494233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.494233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.494233 (E_RNA) where: Base-Base interactions energy: -216.936 where: short stacking energy: -95.424 Base-Backbone interact. energy: -0.281 local terms energy: -107.276969 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -358.716699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.716699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.716699 (E_RNA) where: Base-Base interactions energy: -249.531 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.083 local terms energy: -109.103225 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -22.374 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -307.544224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.544224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.544224 (E_RNA) where: Base-Base interactions energy: -208.464 where: short stacking energy: -85.889 Base-Backbone interact. energy: -0.003 local terms energy: -99.076980 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -26.467 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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -212.947849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.947849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.947849 (E_RNA) where: Base-Base interactions energy: -119.135 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.048 local terms energy: -93.764748 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -17.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -127.764765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.764765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.764765 (E_RNA) where: Base-Base interactions energy: -57.318 where: short stacking energy: -55.326 Base-Backbone interact. energy: 0.075 local terms energy: -70.522191 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -6.181 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: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -95.022647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.022647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.022647 (E_RNA) where: Base-Base interactions energy: -26.341 where: short stacking energy: -26.341 Base-Backbone interact. energy: 0.061 local terms energy: -68.742686 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: 2.975 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -386.914686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.914686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.914686 (E_RNA) where: Base-Base interactions energy: -265.500 where: short stacking energy: -107.548 Base-Backbone interact. energy: -0.082 local terms energy: -121.332972 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -36.912 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: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -386.838012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.838012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.838012 (E_RNA) where: Base-Base interactions energy: -263.369 where: short stacking energy: -122.045 Base-Backbone interact. energy: -0.004 local terms energy: -123.464869 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -381.918196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.918196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.918196 (E_RNA) where: Base-Base interactions energy: -258.897 where: short stacking energy: -114.729 Base-Backbone interact. energy: -0.738 local terms energy: -122.282897 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -365.127077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.127077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.127077 (E_RNA) where: Base-Base interactions energy: -254.850 where: short stacking energy: -108.388 Base-Backbone interact. energy: -0.412 local terms energy: -109.865033 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -324.223811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.223811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.223811 (E_RNA) where: Base-Base interactions energy: -212.440 where: short stacking energy: -92.295 Base-Backbone interact. energy: -0.751 local terms energy: -111.032453 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -25.706 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: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -348.563159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.563159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.563159 (E_RNA) where: Base-Base interactions energy: -232.472 where: short stacking energy: -102.170 Base-Backbone interact. energy: -0.557 local terms energy: -115.534045 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -30.942 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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -304.299162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.299162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.299162 (E_RNA) where: Base-Base interactions energy: -199.983 where: short stacking energy: -83.336 Base-Backbone interact. energy: 0.410 local terms energy: -104.726260 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -23.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -243.432657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.432657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.432657 (E_RNA) where: Base-Base interactions energy: -153.307 where: short stacking energy: -67.445 Base-Backbone interact. energy: 2.888 local terms energy: -93.014392 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -18.766 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: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -130.255188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.255188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.255188 (E_RNA) where: Base-Base interactions energy: -51.769 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.239 local terms energy: -78.247367 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -12.309 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: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -106.007963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.007963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.007963 (E_RNA) where: Base-Base interactions energy: -33.854 where: short stacking energy: -26.167 Base-Backbone interact. energy: 0.375 local terms energy: -72.528474 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -1.661 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: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -384.010077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.010077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.010077 (E_RNA) where: Base-Base interactions energy: -266.164 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.027 local terms energy: -117.819525 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -17.992 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: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -380.099224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.099224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.099224 (E_RNA) where: Base-Base interactions energy: -260.918 where: short stacking energy: -122.778 Base-Backbone interact. energy: -1.087 local terms energy: -118.094235 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -20.390 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -382.133095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.133095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.133095 (E_RNA) where: Base-Base interactions energy: -262.648 where: short stacking energy: -118.905 Base-Backbone interact. energy: -0.255 local terms energy: -119.229870 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -367.797135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.797135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.797135 (E_RNA) where: Base-Base interactions energy: -245.078 where: short stacking energy: -116.304 Base-Backbone interact. energy: -0.207 local terms energy: -122.511532 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -359.799872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.799872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.799872 (E_RNA) where: Base-Base interactions energy: -242.476 where: short stacking energy: -110.395 Base-Backbone interact. energy: -0.212 local terms energy: -117.112046 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -32.620 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: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -317.396625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.396625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.396625 (E_RNA) where: Base-Base interactions energy: -210.660 where: short stacking energy: -93.981 Base-Backbone interact. energy: -0.091 local terms energy: -106.644850 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -19.459 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: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -312.674367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.674367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.674367 (E_RNA) where: Base-Base interactions energy: -211.968 where: short stacking energy: -86.771 Base-Backbone interact. energy: -0.138 local terms energy: -100.568694 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -28.976 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: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -254.874738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.874738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.874738 (E_RNA) where: Base-Base interactions energy: -170.712 where: short stacking energy: -77.481 Base-Backbone interact. energy: -0.174 local terms energy: -83.988216 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -17.837 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: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -115.362453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.362453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.362453 (E_RNA) where: Base-Base interactions energy: -45.833 where: short stacking energy: -41.034 Base-Backbone interact. energy: -0.538 local terms energy: -68.991253 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -14.291 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: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -113.161441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.161441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.161441 (E_RNA) where: Base-Base interactions energy: -54.148 where: short stacking energy: -40.182 Base-Backbone interact. energy: 0.664 local terms energy: -59.677320 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: 3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -388.414451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.414451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.414451 (E_RNA) where: Base-Base interactions energy: -265.393 where: short stacking energy: -120.664 Base-Backbone interact. energy: -0.025 local terms energy: -122.996553 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -383.329784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.329784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.329784 (E_RNA) where: Base-Base interactions energy: -260.212 where: short stacking energy: -116.488 Base-Backbone interact. energy: -0.000 local terms energy: -123.116848 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -379.628727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.628727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.628727 (E_RNA) where: Base-Base interactions energy: -258.818 where: short stacking energy: -115.989 Base-Backbone interact. energy: -0.004 local terms energy: -120.806994 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -20.448 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -37.934 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: 8 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -363.332806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.332806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.332806 (E_RNA) where: Base-Base interactions energy: -252.273 where: short stacking energy: -109.011 Base-Backbone interact. energy: -0.003 local terms energy: -111.056240 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -360.282038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.282038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.282038 (E_RNA) where: Base-Base interactions energy: -245.022 where: short stacking energy: -112.749 Base-Backbone interact. energy: -0.334 local terms energy: -114.926983 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -338.325861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.325861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.325861 (E_RNA) where: Base-Base interactions energy: -231.684 where: short stacking energy: -93.557 Base-Backbone interact. energy: -0.337 local terms energy: -106.304957 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -27.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -309.745900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.745900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.745900 (E_RNA) where: Base-Base interactions energy: -204.970 where: short stacking energy: -82.580 Base-Backbone interact. energy: -0.379 local terms energy: -104.397047 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -229.033052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.033052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.033052 (E_RNA) where: Base-Base interactions energy: -138.789 where: short stacking energy: -56.563 Base-Backbone interact. energy: -0.373 local terms energy: -89.871280 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -13.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -120.504076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.504076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.504076 (E_RNA) where: Base-Base interactions energy: -42.756 where: short stacking energy: -42.577 Base-Backbone interact. energy: -0.647 local terms energy: -77.101113 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -5.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -125.633637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.633637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.633637 (E_RNA) where: Base-Base interactions energy: -55.848 where: short stacking energy: -40.788 Base-Backbone interact. energy: -0.849 local terms energy: -68.936622 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -8.729 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: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -387.559039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.559039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.559039 (E_RNA) where: Base-Base interactions energy: -266.374 where: short stacking energy: -114.225 Base-Backbone interact. energy: -1.831 local terms energy: -119.353212 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -33.822 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: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -369.250106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.250106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.250106 (E_RNA) where: Base-Base interactions energy: -246.803 where: short stacking energy: -104.843 Base-Backbone interact. energy: -0.003 local terms energy: -122.444207 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -371.733838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.733838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.733838 (E_RNA) where: Base-Base interactions energy: -254.927 where: short stacking energy: -111.111 Base-Backbone interact. energy: -0.051 local terms energy: -116.755806 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -375.749083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.749083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.749083 (E_RNA) where: Base-Base interactions energy: -256.318 where: short stacking energy: -118.555 Base-Backbone interact. energy: -0.001 local terms energy: -119.430190 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -326.147978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.147978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.147978 (E_RNA) where: Base-Base interactions energy: -213.409 where: short stacking energy: -96.972 Base-Backbone interact. energy: -0.812 local terms energy: -111.927208 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -374.043269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.043269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.043269 (E_RNA) where: Base-Base interactions energy: -249.582 where: short stacking energy: -110.113 Base-Backbone interact. energy: -0.838 local terms energy: -123.622795 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -300.200354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.200354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.200354 (E_RNA) where: Base-Base interactions energy: -219.314 where: short stacking energy: -82.855 Base-Backbone interact. energy: -0.957 local terms energy: -79.929573 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -8.807 flat angles C4'-P-C4' energy: -24.061 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -207.588467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.588467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.588467 (E_RNA) where: Base-Base interactions energy: -126.812 where: short stacking energy: -64.457 Base-Backbone interact. energy: 1.208 local terms energy: -81.984913 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -122.642441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.642441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.642441 (E_RNA) where: Base-Base interactions energy: -59.466 where: short stacking energy: -45.006 Base-Backbone interact. energy: 2.187 local terms energy: -65.363705 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -124.633334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.633334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.633334 (E_RNA) where: Base-Base interactions energy: -47.029 where: short stacking energy: -47.029 Base-Backbone interact. energy: -0.221 local terms energy: -77.382867 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -401.809485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.809485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.809485 (E_RNA) where: Base-Base interactions energy: -272.368 where: short stacking energy: -125.685 Base-Backbone interact. energy: -0.741 local terms energy: -128.700447 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -387.870119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.870119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.870119 (E_RNA) where: Base-Base interactions energy: -257.867 where: short stacking energy: -122.108 Base-Backbone interact. energy: -1.021 local terms energy: -128.982458 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -392.004966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.004966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.004966 (E_RNA) where: Base-Base interactions energy: -269.059 where: short stacking energy: -123.205 Base-Backbone interact. energy: -0.888 local terms energy: -122.057313 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -17.224 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -376.368479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.368479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.368479 (E_RNA) where: Base-Base interactions energy: -259.569 where: short stacking energy: -115.061 Base-Backbone interact. energy: -2.434 local terms energy: -114.365425 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -37.509 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: 5 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -326.932830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.932830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.932830 (E_RNA) where: Base-Base interactions energy: -216.969 where: short stacking energy: -92.118 Base-Backbone interact. energy: 1.144 local terms energy: -111.107825 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -359.711170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.711170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.711170 (E_RNA) where: Base-Base interactions energy: -242.933 where: short stacking energy: -103.745 Base-Backbone interact. energy: -0.141 local terms energy: -116.636647 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -298.445575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.445575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.445575 (E_RNA) where: Base-Base interactions energy: -200.278 where: short stacking energy: -78.359 Base-Backbone interact. energy: -0.200 local terms energy: -97.967031 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -13.545 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: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -238.580372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.580372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.580372 (E_RNA) where: Base-Base interactions energy: -150.996 where: short stacking energy: -62.099 Base-Backbone interact. energy: -0.605 local terms energy: -86.979944 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -116.807597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.807597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.807597 (E_RNA) where: Base-Base interactions energy: -49.629 where: short stacking energy: -42.193 Base-Backbone interact. energy: -0.249 local terms energy: -66.929679 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -106.561450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.561450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.561450 (E_RNA) where: Base-Base interactions energy: -46.917 where: short stacking energy: -32.315 Base-Backbone interact. energy: -0.209 local terms energy: -59.435825 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -6.273 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: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -391.360471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.360471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.360471 (E_RNA) where: Base-Base interactions energy: -262.719 where: short stacking energy: -122.785 Base-Backbone interact. energy: -0.023 local terms energy: -128.618262 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -398.945937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.945937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.945937 (E_RNA) where: Base-Base interactions energy: -271.835 where: short stacking energy: -124.520 Base-Backbone interact. energy: -0.006 local terms energy: -127.104665 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -384.925939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.925939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.925939 (E_RNA) where: Base-Base interactions energy: -261.619 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.927 local terms energy: -122.379713 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -354.655650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.655650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.655650 (E_RNA) where: Base-Base interactions energy: -243.692 where: short stacking energy: -107.867 Base-Backbone interact. energy: -0.235 local terms energy: -110.728632 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -353.281764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.281764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.281764 (E_RNA) where: Base-Base interactions energy: -245.150 where: short stacking energy: -109.595 Base-Backbone interact. energy: -0.012 local terms energy: -108.119166 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -10.394 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: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -325.725022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.725022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.725022 (E_RNA) where: Base-Base interactions energy: -226.158 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.144 local terms energy: -99.423542 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -23.087 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -306.606713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.606713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.606713 (E_RNA) where: Base-Base interactions energy: -201.081 where: short stacking energy: -92.588 Base-Backbone interact. energy: -0.095 local terms energy: -105.430475 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -234.289036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.289036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.289036 (E_RNA) where: Base-Base interactions energy: -151.532 where: short stacking energy: -73.951 Base-Backbone interact. energy: -0.128 local terms energy: -82.629707 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -115.816803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.816803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.816803 (E_RNA) where: Base-Base interactions energy: -57.186 where: short stacking energy: -40.531 Base-Backbone interact. energy: -0.502 local terms energy: -58.128973 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -1.312 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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -107.742956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.742956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.742956 (E_RNA) where: Base-Base interactions energy: -59.866 where: short stacking energy: -36.458 Base-Backbone interact. energy: 1.582 local terms energy: -49.459067 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -3.227 tors. eta vs tors. theta energy: -0.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -398.239578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.239578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.239578 (E_RNA) where: Base-Base interactions energy: -274.201 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.729 local terms energy: -123.309245 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -372.773305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.773305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.773305 (E_RNA) where: Base-Base interactions energy: -252.843 where: short stacking energy: -104.158 Base-Backbone interact. energy: -0.525 local terms energy: -119.405956 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.176 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: 3, replica: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -382.803077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.803077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.803077 (E_RNA) where: Base-Base interactions energy: -264.925 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.002 local terms energy: -117.876003 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.849 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: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -374.604195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.604195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.604195 (E_RNA) where: Base-Base interactions energy: -248.260 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.042 local terms energy: -126.302084 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -357.638514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.638514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.638514 (E_RNA) where: Base-Base interactions energy: -240.392 where: short stacking energy: -103.525 Base-Backbone interact. energy: -0.340 local terms energy: -116.907334 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -29.315 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: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -334.011695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.011695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.011695 (E_RNA) where: Base-Base interactions energy: -229.194 where: short stacking energy: -99.392 Base-Backbone interact. energy: -0.212 local terms energy: -104.605952 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -17.314 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: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -304.930196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.930196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.930196 (E_RNA) where: Base-Base interactions energy: -204.762 where: short stacking energy: -85.908 Base-Backbone interact. energy: -0.173 local terms energy: -99.994951 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -239.405141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.405141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.405141 (E_RNA) where: Base-Base interactions energy: -152.008 where: short stacking energy: -62.538 Base-Backbone interact. energy: -0.224 local terms energy: -87.173278 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -113.252376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.252376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.252376 (E_RNA) where: Base-Base interactions energy: -32.921 where: short stacking energy: -31.497 Base-Backbone interact. energy: -0.239 local terms energy: -80.092503 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -99.072804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.072804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.072804 (E_RNA) where: Base-Base interactions energy: -37.979 where: short stacking energy: -33.210 Base-Backbone interact. energy: 0.675 local terms energy: -61.768431 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -13.493 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: 436 Temperature: 0.900000 Total energy: -399.592010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.592010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.592010 (E_RNA) where: Base-Base interactions energy: -273.154 where: short stacking energy: -132.546 Base-Backbone interact. energy: -0.282 local terms energy: -126.156092 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -39.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -384.304782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.304782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.304782 (E_RNA) where: Base-Base interactions energy: -265.387 where: short stacking energy: -111.801 Base-Backbone interact. energy: -0.002 local terms energy: -118.916307 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -374.510220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.510220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.510220 (E_RNA) where: Base-Base interactions energy: -247.954 where: short stacking energy: -112.063 Base-Backbone interact. energy: -0.708 local terms energy: -125.848514 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -375.513326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.513326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.513326 (E_RNA) where: Base-Base interactions energy: -255.164 where: short stacking energy: -110.473 Base-Backbone interact. energy: -0.001 local terms energy: -120.348280 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -331.338742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.338742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.338742 (E_RNA) where: Base-Base interactions energy: -234.356 where: short stacking energy: -100.109 Base-Backbone interact. energy: -0.036 local terms energy: -96.946266 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -344.757052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.757052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.757052 (E_RNA) where: Base-Base interactions energy: -231.715 where: short stacking energy: -103.008 Base-Backbone interact. energy: -0.067 local terms energy: -112.975498 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -34.390 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: 7, replica: 1 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -320.804722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.804722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.804722 (E_RNA) where: Base-Base interactions energy: -214.723 where: short stacking energy: -92.640 Base-Backbone interact. energy: 0.116 local terms energy: -106.196913 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -28.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -252.190755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.190755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.190755 (E_RNA) where: Base-Base interactions energy: -160.228 where: short stacking energy: -70.174 Base-Backbone interact. energy: -0.947 local terms energy: -91.015909 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -102.417891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.417891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.417891 (E_RNA) where: Base-Base interactions energy: -49.092 where: short stacking energy: -23.692 Base-Backbone interact. energy: 2.545 local terms energy: -55.870647 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -12.699 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: 8.136 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: 436 Temperature: 1.350000 Total energy: -101.249204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.249204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.249204 (E_RNA) where: Base-Base interactions energy: -27.555 where: short stacking energy: -27.488 Base-Backbone interact. energy: -0.412 local terms energy: -73.283002 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -404.669246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.669246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.669246 (E_RNA) where: Base-Base interactions energy: -280.229 where: short stacking energy: -128.810 Base-Backbone interact. energy: -0.001 local terms energy: -124.439963 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -15.594 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: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -386.651240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.651240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.651240 (E_RNA) where: Base-Base interactions energy: -258.734 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.007 local terms energy: -127.910087 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -373.215567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.215567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.215567 (E_RNA) where: Base-Base interactions energy: -253.453 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.003 local terms energy: -119.759552 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -14.116 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: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -359.200211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.200211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.200211 (E_RNA) where: Base-Base interactions energy: -239.082 where: short stacking energy: -109.755 Base-Backbone interact. energy: -0.249 local terms energy: -119.869456 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -336.492364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.492364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.492364 (E_RNA) where: Base-Base interactions energy: -226.373 where: short stacking energy: -90.363 Base-Backbone interact. energy: -0.222 local terms energy: -109.897194 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -324.818551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.818551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.818551 (E_RNA) where: Base-Base interactions energy: -214.208 where: short stacking energy: -86.350 Base-Backbone interact. energy: -1.705 local terms energy: -108.906011 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -324.654137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.654137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.654137 (E_RNA) where: Base-Base interactions energy: -220.138 where: short stacking energy: -94.434 Base-Backbone interact. energy: -0.237 local terms energy: -104.278618 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -276.830039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.830039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.830039 (E_RNA) where: Base-Base interactions energy: -183.639 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.073 local terms energy: -93.118115 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -23.496 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: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -119.583537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.583537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.583537 (E_RNA) where: Base-Base interactions energy: -55.686 where: short stacking energy: -54.918 Base-Backbone interact. energy: -1.056 local terms energy: -62.841207 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -14.646 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -109.514449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.514449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.514449 (E_RNA) where: Base-Base interactions energy: -36.776 where: short stacking energy: -32.422 Base-Backbone interact. energy: -0.251 local terms energy: -72.487332 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -13.524 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: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -388.820494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.820494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.820494 (E_RNA) where: Base-Base interactions energy: -258.189 where: short stacking energy: -116.829 Base-Backbone interact. energy: -0.001 local terms energy: -130.630313 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -19.604 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: 7 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -379.339975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.339975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.339975 (E_RNA) where: Base-Base interactions energy: -256.478 where: short stacking energy: -118.875 Base-Backbone interact. energy: -0.188 local terms energy: -122.674270 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -384.060701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.060701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.060701 (E_RNA) where: Base-Base interactions energy: -258.944 where: short stacking energy: -114.460 Base-Backbone interact. energy: -0.159 local terms energy: -124.956868 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -372.093930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.093930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.093930 (E_RNA) where: Base-Base interactions energy: -256.041 where: short stacking energy: -116.474 Base-Backbone interact. energy: -0.001 local terms energy: -116.052416 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -329.166656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.166656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.166656 (E_RNA) where: Base-Base interactions energy: -227.931 where: short stacking energy: -98.014 Base-Backbone interact. energy: -0.461 local terms energy: -100.775191 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -321.994457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.994457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.994457 (E_RNA) where: Base-Base interactions energy: -218.252 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.250 local terms energy: -103.492516 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -305.942314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.942314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.942314 (E_RNA) where: Base-Base interactions energy: -194.421 where: short stacking energy: -82.673 Base-Backbone interact. energy: -0.707 local terms energy: -110.814183 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -323.516979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.516979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.516979 (E_RNA) where: Base-Base interactions energy: -224.494 where: short stacking energy: -106.465 Base-Backbone interact. energy: -0.039 local terms energy: -98.984771 where: bonds (distance) C4'-P energy: -7.778 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -29.613 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -119.739097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.739097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.739097 (E_RNA) where: Base-Base interactions energy: -40.284 where: short stacking energy: -35.656 Base-Backbone interact. energy: -0.380 local terms energy: -79.075121 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -5.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -107.837950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.837950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.837950 (E_RNA) where: Base-Base interactions energy: -33.890 where: short stacking energy: -30.179 Base-Backbone interact. energy: -0.162 local terms energy: -73.786261 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -15.383 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -391.478280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.478280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.478280 (E_RNA) where: Base-Base interactions energy: -264.775 where: short stacking energy: -116.051 Base-Backbone interact. energy: -0.114 local terms energy: -126.589214 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -384.645937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.645937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.645937 (E_RNA) where: Base-Base interactions energy: -263.163 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.009 local terms energy: -121.473627 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -377.129409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.129409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.129409 (E_RNA) where: Base-Base interactions energy: -262.899 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.012 local terms energy: -114.217721 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -37.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -378.207668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.207668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.207668 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.000 local terms energy: -120.974154 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -327.395486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.395486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.395486 (E_RNA) where: Base-Base interactions energy: -220.612 where: short stacking energy: -100.199 Base-Backbone interact. energy: -0.043 local terms energy: -106.740248 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -307.509161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.509161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.509161 (E_RNA) where: Base-Base interactions energy: -207.367 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.224 local terms energy: -99.918172 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -23.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -310.963559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.963559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.963559 (E_RNA) where: Base-Base interactions energy: -217.918 where: short stacking energy: -84.683 Base-Backbone interact. energy: -0.314 local terms energy: -92.730766 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -17.002 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: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -326.122456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.122456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.122456 (E_RNA) where: Base-Base interactions energy: -223.440 where: short stacking energy: -89.203 Base-Backbone interact. energy: -0.218 local terms energy: -102.464653 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -130.413157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.413157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.413157 (E_RNA) where: Base-Base interactions energy: -53.403 where: short stacking energy: -44.884 Base-Backbone interact. energy: 1.301 local terms energy: -78.310874 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -101.395237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.395237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.395237 (E_RNA) where: Base-Base interactions energy: -37.884 where: short stacking energy: -37.884 Base-Backbone interact. energy: -0.683 local terms energy: -62.827716 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -11.249 flat angles P-C4'-P energy: -3.065 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -393.631540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.631540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.631540 (E_RNA) where: Base-Base interactions energy: -269.135 where: short stacking energy: -121.413 Base-Backbone interact. energy: -0.399 local terms energy: -124.096937 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -377.293627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.293627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.293627 (E_RNA) where: Base-Base interactions energy: -251.018 where: short stacking energy: -104.780 Base-Backbone interact. energy: -0.140 local terms energy: -126.135648 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -369.506355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.506355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.506355 (E_RNA) where: Base-Base interactions energy: -249.517 where: short stacking energy: -116.249 Base-Backbone interact. energy: -1.100 local terms energy: -118.889194 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -362.833195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.833195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.833195 (E_RNA) where: Base-Base interactions energy: -256.226 where: short stacking energy: -117.407 Base-Backbone interact. energy: -0.309 local terms energy: -106.297984 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -28.568 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: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -324.911708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.911708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.911708 (E_RNA) where: Base-Base interactions energy: -214.417 where: short stacking energy: -88.061 Base-Backbone interact. energy: -0.127 local terms energy: -110.367131 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -25.051 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: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -282.020530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.020530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.020530 (E_RNA) where: Base-Base interactions energy: -186.991 where: short stacking energy: -79.606 Base-Backbone interact. energy: -1.419 local terms energy: -93.610410 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -333.173290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.173290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.173290 (E_RNA) where: Base-Base interactions energy: -228.323 where: short stacking energy: -100.935 Base-Backbone interact. energy: -0.040 local terms energy: -104.809531 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -318.490865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.490865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.490865 (E_RNA) where: Base-Base interactions energy: -217.827 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.972 local terms energy: -99.692279 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -24.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -125.253502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.253502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.253502 (E_RNA) where: Base-Base interactions energy: -51.990 where: short stacking energy: -38.609 Base-Backbone interact. energy: -0.283 local terms energy: -72.981041 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -2.823 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: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -108.674671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.674671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.674671 (E_RNA) where: Base-Base interactions energy: -34.100 where: short stacking energy: -32.385 Base-Backbone interact. energy: -0.613 local terms energy: -73.961236 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -17.667 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: 2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -392.758804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.758804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.758804 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.468 local terms energy: -123.017338 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -386.331393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.331393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.331393 (E_RNA) where: Base-Base interactions energy: -259.338 where: short stacking energy: -120.094 Base-Backbone interact. energy: -0.008 local terms energy: -126.986037 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -36.991 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: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -374.421746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.421746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.421746 (E_RNA) where: Base-Base interactions energy: -252.148 where: short stacking energy: -116.236 Base-Backbone interact. energy: -0.159 local terms energy: -122.114980 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -340.694801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.694801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.694801 (E_RNA) where: Base-Base interactions energy: -232.309 where: short stacking energy: -92.237 Base-Backbone interact. energy: -0.892 local terms energy: -107.494046 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -21.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -356.803605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.803605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.803605 (E_RNA) where: Base-Base interactions energy: -244.047 where: short stacking energy: -102.121 Base-Backbone interact. energy: -0.003 local terms energy: -112.753244 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -364.828479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.828479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.828479 (E_RNA) where: Base-Base interactions energy: -255.834 where: short stacking energy: -118.491 Base-Backbone interact. energy: -0.028 local terms energy: -108.966686 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -290.323327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.323327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.323327 (E_RNA) where: Base-Base interactions energy: -192.008 where: short stacking energy: -76.042 Base-Backbone interact. energy: -0.486 local terms energy: -97.829764 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -310.217156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.217156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.217156 (E_RNA) where: Base-Base interactions energy: -220.841 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.134 local terms energy: -89.242660 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -24.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -111.145276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.145276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.145276 (E_RNA) where: Base-Base interactions energy: -38.141 where: short stacking energy: -34.152 Base-Backbone interact. energy: -0.162 local terms energy: -72.842618 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -113.810752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.810752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.810752 (E_RNA) where: Base-Base interactions energy: -37.270 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.081 local terms energy: -76.460111 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -386.120355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.120355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.120355 (E_RNA) where: Base-Base interactions energy: -259.614 where: short stacking energy: -118.255 Base-Backbone interact. energy: 2.114 local terms energy: -128.620537 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -392.135811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.135811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.135811 (E_RNA) where: Base-Base interactions energy: -265.182 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.414 local terms energy: -126.539447 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -36.744 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: 3, replica: 9 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -389.310631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.310631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.310631 (E_RNA) where: Base-Base interactions energy: -259.196 where: short stacking energy: -117.207 Base-Backbone interact. energy: -0.087 local terms energy: -130.028262 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -35.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -358.550460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.550460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.550460 (E_RNA) where: Base-Base interactions energy: -246.487 where: short stacking energy: -102.020 Base-Backbone interact. energy: -0.303 local terms energy: -111.759936 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -357.232520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.232520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.232520 (E_RNA) where: Base-Base interactions energy: -242.673 where: short stacking energy: -101.443 Base-Backbone interact. energy: -0.096 local terms energy: -114.464249 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -28.292 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: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -351.165512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.165512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.165512 (E_RNA) where: Base-Base interactions energy: -233.765 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.050 local terms energy: -117.350362 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -32.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -304.568260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.568260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.568260 (E_RNA) where: Base-Base interactions energy: -206.148 where: short stacking energy: -86.761 Base-Backbone interact. energy: -0.632 local terms energy: -97.787907 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -258.308968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.308968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.308968 (E_RNA) where: Base-Base interactions energy: -167.639 where: short stacking energy: -76.099 Base-Backbone interact. energy: -0.698 local terms energy: -89.972259 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -17.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -114.194169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.194169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.194169 (E_RNA) where: Base-Base interactions energy: -46.742 where: short stacking energy: -45.284 Base-Backbone interact. energy: 2.265 local terms energy: -69.718016 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -9.118 tors. eta vs tors. theta energy: -3.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -112.811494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.811494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.811494 (E_RNA) where: Base-Base interactions energy: -48.836 where: short stacking energy: -32.321 Base-Backbone interact. energy: -0.592 local terms energy: -63.383624 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -394.188847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.188847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.188847 (E_RNA) where: Base-Base interactions energy: -267.905 where: short stacking energy: -122.086 Base-Backbone interact. energy: -0.932 local terms energy: -125.351595 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -381.338404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.338404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.338404 (E_RNA) where: Base-Base interactions energy: -262.097 where: short stacking energy: -117.976 Base-Backbone interact. energy: -0.038 local terms energy: -119.203662 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -35.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -377.768033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.768033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.768033 (E_RNA) where: Base-Base interactions energy: -256.703 where: short stacking energy: -116.262 Base-Backbone interact. energy: -0.278 local terms energy: -120.787053 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -367.910704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.910704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.910704 (E_RNA) where: Base-Base interactions energy: -246.254 where: short stacking energy: -106.607 Base-Backbone interact. energy: -0.007 local terms energy: -121.649820 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -343.846645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.846645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.846645 (E_RNA) where: Base-Base interactions energy: -225.824 where: short stacking energy: -92.466 Base-Backbone interact. energy: -0.650 local terms energy: -117.373040 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -28.877 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: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -354.174195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.174195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.174195 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -105.874 Base-Backbone interact. energy: -0.313 local terms energy: -113.169013 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -299.420734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.420734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.420734 (E_RNA) where: Base-Base interactions energy: -198.838 where: short stacking energy: -75.041 Base-Backbone interact. energy: -0.282 local terms energy: -100.300391 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -15.839 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: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -270.254757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.254757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.254757 (E_RNA) where: Base-Base interactions energy: -170.459 where: short stacking energy: -75.131 Base-Backbone interact. energy: -0.893 local terms energy: -98.901954 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -115.789470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.789470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.789470 (E_RNA) where: Base-Base interactions energy: -39.911 where: short stacking energy: -37.602 Base-Backbone interact. energy: -0.649 local terms energy: -75.229189 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -7.432 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: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -101.954729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.954729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.954729 (E_RNA) where: Base-Base interactions energy: -34.906 where: short stacking energy: -30.480 Base-Backbone interact. energy: -0.395 local terms energy: -66.653725 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: 1.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -391.957261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.957261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.957261 (E_RNA) where: Base-Base interactions energy: -274.129 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.556 local terms energy: -117.272568 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -32.772 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: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -390.876322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.876322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.876322 (E_RNA) where: Base-Base interactions energy: -264.271 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.742 local terms energy: -125.863014 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -370.474620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.474620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.474620 (E_RNA) where: Base-Base interactions energy: -252.032 where: short stacking energy: -119.055 Base-Backbone interact. energy: -0.885 local terms energy: -117.557411 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -363.858081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.858081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.858081 (E_RNA) where: Base-Base interactions energy: -255.955 where: short stacking energy: -112.711 Base-Backbone interact. energy: -0.007 local terms energy: -107.896266 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -362.733869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.733869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.733869 (E_RNA) where: Base-Base interactions energy: -244.426 where: short stacking energy: -102.181 Base-Backbone interact. energy: -0.004 local terms energy: -118.303759 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -337.928031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.928031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.928031 (E_RNA) where: Base-Base interactions energy: -234.477 where: short stacking energy: -100.706 Base-Backbone interact. energy: 0.133 local terms energy: -103.584704 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -30.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -323.786607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.786607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.786607 (E_RNA) where: Base-Base interactions energy: -214.399 where: short stacking energy: -98.907 Base-Backbone interact. energy: 1.491 local terms energy: -110.878203 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -285.840171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.840171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.840171 (E_RNA) where: Base-Base interactions energy: -197.142 where: short stacking energy: -82.715 Base-Backbone interact. energy: -0.932 local terms energy: -87.765974 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -125.261622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.261622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.261622 (E_RNA) where: Base-Base interactions energy: -58.194 where: short stacking energy: -57.288 Base-Backbone interact. energy: -0.195 local terms energy: -66.872451 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -108.568930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.568930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.568930 (E_RNA) where: Base-Base interactions energy: -31.411 where: short stacking energy: -25.401 Base-Backbone interact. energy: -0.082 local terms energy: -77.076206 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -381.720210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.720210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.720210 (E_RNA) where: Base-Base interactions energy: -266.185 where: short stacking energy: -119.230 Base-Backbone interact. energy: -0.271 local terms energy: -115.264325 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.909 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: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -393.132435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.132435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.132435 (E_RNA) where: Base-Base interactions energy: -264.931 where: short stacking energy: -117.841 Base-Backbone interact. energy: -0.051 local terms energy: -128.150994 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -376.842985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.842985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.842985 (E_RNA) where: Base-Base interactions energy: -247.872 where: short stacking energy: -109.813 Base-Backbone interact. energy: -0.388 local terms energy: -128.582497 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -34.645 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: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -380.066319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.066319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.066319 (E_RNA) where: Base-Base interactions energy: -254.795 where: short stacking energy: -115.351 Base-Backbone interact. energy: -0.336 local terms energy: -124.935297 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -39.028 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -353.820073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.820073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.820073 (E_RNA) where: Base-Base interactions energy: -246.380 where: short stacking energy: -106.195 Base-Backbone interact. energy: -0.047 local terms energy: -107.393410 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -325.862202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.862202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.862202 (E_RNA) where: Base-Base interactions energy: -221.951 where: short stacking energy: -86.709 Base-Backbone interact. energy: -0.998 local terms energy: -102.912883 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -24.667 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: 445 Temperature: 1.200000 Total energy: -297.686298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.686298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.686298 (E_RNA) where: Base-Base interactions energy: -202.515 where: short stacking energy: -81.581 Base-Backbone interact. energy: -0.459 local terms energy: -94.712104 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -22.902 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: 445 Temperature: 1.250000 Total energy: -130.192398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.192398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.192398 (E_RNA) where: Base-Base interactions energy: -54.886 where: short stacking energy: -51.406 Base-Backbone interact. energy: 0.684 local terms energy: -75.990705 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -4.920 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: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -260.841126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.841126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.841126 (E_RNA) where: Base-Base interactions energy: -172.885 where: short stacking energy: -71.702 Base-Backbone interact. energy: -0.135 local terms energy: -87.821321 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -11.040 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -105.604472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.604472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.604472 (E_RNA) where: Base-Base interactions energy: -36.439 where: short stacking energy: -32.671 Base-Backbone interact. energy: 0.554 local terms energy: -69.718755 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -12.231 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -8.997 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: 446 Temperature: 0.900000 Total energy: -396.633656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.633656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.633656 (E_RNA) where: Base-Base interactions energy: -273.721 where: short stacking energy: -128.838 Base-Backbone interact. energy: -0.001 local terms energy: -122.911664 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -18.993 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: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -385.470176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.470176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.470176 (E_RNA) where: Base-Base interactions energy: -265.820 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.054 local terms energy: -119.596176 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -380.613133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.613133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.613133 (E_RNA) where: Base-Base interactions energy: -264.442 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.620 local terms energy: -115.551880 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -370.801646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.801646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.801646 (E_RNA) where: Base-Base interactions energy: -250.613 where: short stacking energy: -114.676 Base-Backbone interact. energy: -0.026 local terms energy: -120.162518 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -34.364 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: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -315.116758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.116758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.116758 (E_RNA) where: Base-Base interactions energy: -216.570 where: short stacking energy: -91.420 Base-Backbone interact. energy: -0.491 local terms energy: -98.055430 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -305.884268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.884268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.884268 (E_RNA) where: Base-Base interactions energy: -216.346 where: short stacking energy: -78.459 Base-Backbone interact. energy: 1.014 local terms energy: -90.552303 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -307.693107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.693107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.693107 (E_RNA) where: Base-Base interactions energy: -203.224 where: short stacking energy: -77.981 Base-Backbone interact. energy: -0.122 local terms energy: -104.346768 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -116.665376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.665376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.665376 (E_RNA) where: Base-Base interactions energy: -53.563 where: short stacking energy: -33.969 Base-Backbone interact. energy: -0.405 local terms energy: -62.698125 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -2.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -276.000940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.000940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.000940 (E_RNA) where: Base-Base interactions energy: -190.307 where: short stacking energy: -74.977 Base-Backbone interact. energy: -0.145 local terms energy: -85.548275 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -10.125 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: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -137.126630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.126630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.126630 (E_RNA) where: Base-Base interactions energy: -58.800 where: short stacking energy: -27.010 Base-Backbone interact. energy: -0.128 local terms energy: -78.198860 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -2.115 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: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -398.128596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.128596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.128596 (E_RNA) where: Base-Base interactions energy: -273.328 where: short stacking energy: -121.681 Base-Backbone interact. energy: -0.239 local terms energy: -124.561740 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -21.163 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: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -382.837469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.837469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.837469 (E_RNA) where: Base-Base interactions energy: -259.241 where: short stacking energy: -116.606 Base-Backbone interact. energy: -0.450 local terms energy: -123.146346 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -377.068783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.068783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.068783 (E_RNA) where: Base-Base interactions energy: -256.613 where: short stacking energy: -119.059 Base-Backbone interact. energy: -0.405 local terms energy: -120.050696 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -327.942021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.942021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.942021 (E_RNA) where: Base-Base interactions energy: -223.028 where: short stacking energy: -93.788 Base-Backbone interact. energy: -0.007 local terms energy: -104.907268 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -360.909570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.909570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.909570 (E_RNA) where: Base-Base interactions energy: -245.298 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.193 local terms energy: -115.418944 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -311.276917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.276917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.276917 (E_RNA) where: Base-Base interactions energy: -199.428 where: short stacking energy: -83.708 Base-Backbone interact. energy: -0.682 local terms energy: -111.167493 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -306.907280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.907280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.907280 (E_RNA) where: Base-Base interactions energy: -205.435 where: short stacking energy: -95.221 Base-Backbone interact. energy: -0.402 local terms energy: -101.070588 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -13.776 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: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -257.590157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.590157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.590157 (E_RNA) where: Base-Base interactions energy: -166.893 where: short stacking energy: -75.593 Base-Backbone interact. energy: -0.023 local terms energy: -90.674215 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -26.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -133.999893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.999893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.999893 (E_RNA) where: Base-Base interactions energy: -64.087 where: short stacking energy: -45.812 Base-Backbone interact. energy: -0.512 local terms energy: -69.400155 where: bonds (distance) C4'-P energy: -11.787 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -110.522350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.522350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.522350 (E_RNA) where: Base-Base interactions energy: -36.396 where: short stacking energy: -31.841 Base-Backbone interact. energy: -0.353 local terms energy: -73.773403 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -398.346239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.346239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.346239 (E_RNA) where: Base-Base interactions energy: -274.710 where: short stacking energy: -130.686 Base-Backbone interact. energy: -0.001 local terms energy: -123.634999 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -384.813071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.813071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.813071 (E_RNA) where: Base-Base interactions energy: -267.858 where: short stacking energy: -118.290 Base-Backbone interact. energy: 0.920 local terms energy: -117.875539 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -372.005686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.005686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.005686 (E_RNA) where: Base-Base interactions energy: -251.729 where: short stacking energy: -102.580 Base-Backbone interact. energy: -0.074 local terms energy: -120.202160 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -31.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -321.584681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.584681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.584681 (E_RNA) where: Base-Base interactions energy: -216.022 where: short stacking energy: -91.686 Base-Backbone interact. energy: -0.155 local terms energy: -105.407068 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -22.252 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: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -381.542171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.542171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.542171 (E_RNA) where: Base-Base interactions energy: -269.744 where: short stacking energy: -120.816 Base-Backbone interact. energy: -0.001 local terms energy: -111.796878 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -16.577 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: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -306.974778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.974778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.974778 (E_RNA) where: Base-Base interactions energy: -203.919 where: short stacking energy: -86.732 Base-Backbone interact. energy: -0.066 local terms energy: -102.989600 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -311.792829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.792829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.792829 (E_RNA) where: Base-Base interactions energy: -210.090 where: short stacking energy: -91.271 Base-Backbone interact. energy: 0.295 local terms energy: -101.997110 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -271.594425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.594425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.594425 (E_RNA) where: Base-Base interactions energy: -184.937 where: short stacking energy: -63.985 Base-Backbone interact. energy: -0.070 local terms energy: -86.587517 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -13.941 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: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -140.164762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.164762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.164762 (E_RNA) where: Base-Base interactions energy: -70.076 where: short stacking energy: -52.676 Base-Backbone interact. energy: -0.580 local terms energy: -69.509479 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -108.113191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.113191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.113191 (E_RNA) where: Base-Base interactions energy: -29.516 where: short stacking energy: -28.834 Base-Backbone interact. energy: -0.234 local terms energy: -78.364039 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -383.965547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.965547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.965547 (E_RNA) where: Base-Base interactions energy: -265.460 where: short stacking energy: -121.431 Base-Backbone interact. energy: -0.007 local terms energy: -118.498624 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -384.388743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.388743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.388743 (E_RNA) where: Base-Base interactions energy: -256.113 where: short stacking energy: -115.050 Base-Backbone interact. energy: -0.197 local terms energy: -128.078895 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -384.117550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.117550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.117550 (E_RNA) where: Base-Base interactions energy: -257.234 where: short stacking energy: -120.194 Base-Backbone interact. energy: -0.244 local terms energy: -126.639870 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -374.270891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.270891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.270891 (E_RNA) where: Base-Base interactions energy: -248.346 where: short stacking energy: -113.539 Base-Backbone interact. energy: -0.623 local terms energy: -125.301169 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -335.873275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.873275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.873275 (E_RNA) where: Base-Base interactions energy: -227.182 where: short stacking energy: -94.204 Base-Backbone interact. energy: -1.351 local terms energy: -107.340235 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -312.592829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.592829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.592829 (E_RNA) where: Base-Base interactions energy: -202.487 where: short stacking energy: -91.344 Base-Backbone interact. energy: -0.071 local terms energy: -110.033999 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -270.770216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.770216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.770216 (E_RNA) where: Base-Base interactions energy: -184.115 where: short stacking energy: -79.497 Base-Backbone interact. energy: -0.117 local terms energy: -86.538665 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -17.547 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -261.463900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.463900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.463900 (E_RNA) where: Base-Base interactions energy: -175.143 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.966 local terms energy: -85.355559 where: bonds (distance) C4'-P energy: -13.028 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -124.922676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.922676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.922676 (E_RNA) where: Base-Base interactions energy: -63.832 where: short stacking energy: -44.589 Base-Backbone interact. energy: 0.212 local terms energy: -61.303013 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -109.218186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.218186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.218186 (E_RNA) where: Base-Base interactions energy: -46.509 where: short stacking energy: -41.689 Base-Backbone interact. energy: 1.654 local terms energy: -64.363213 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: 1.702 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: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -392.903834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.903834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.903834 (E_RNA) where: Base-Base interactions energy: -260.126 where: short stacking energy: -117.203 Base-Backbone interact. energy: -0.001 local terms energy: -132.776607 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -36.227 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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -383.596955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.596955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.596955 (E_RNA) where: Base-Base interactions energy: -257.336 where: short stacking energy: -116.231 Base-Backbone interact. energy: -0.622 local terms energy: -125.639532 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -370.401042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.401042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.401042 (E_RNA) where: Base-Base interactions energy: -254.339 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.374 local terms energy: -115.688858 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -363.257048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.257048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.257048 (E_RNA) where: Base-Base interactions energy: -248.316 where: short stacking energy: -108.738 Base-Backbone interact. energy: -0.134 local terms energy: -114.807019 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -313.597233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.597233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.597233 (E_RNA) where: Base-Base interactions energy: -211.770 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.099 local terms energy: -101.727717 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -335.636442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.636442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.636442 (E_RNA) where: Base-Base interactions energy: -229.487 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.048 local terms energy: -106.101460 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -273.622680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.622680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.622680 (E_RNA) where: Base-Base interactions energy: -182.159 where: short stacking energy: -73.448 Base-Backbone interact. energy: 0.700 local terms energy: -92.163288 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -254.209983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.209983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.209983 (E_RNA) where: Base-Base interactions energy: -165.853 where: short stacking energy: -74.863 Base-Backbone interact. energy: -0.150 local terms energy: -88.206499 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -121.745719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.745719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.745719 (E_RNA) where: Base-Base interactions energy: -47.496 where: short stacking energy: -38.513 Base-Backbone interact. energy: -0.705 local terms energy: -73.544167 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -7.595 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: 450 Temperature: 1.350000 Total energy: -113.060206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.060206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.060206 (E_RNA) where: Base-Base interactions energy: -41.482 where: short stacking energy: -27.205 Base-Backbone interact. energy: 1.587 local terms energy: -73.164696 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: 2.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -386.981676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.981676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.981676 (E_RNA) where: Base-Base interactions energy: -260.953 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.315 local terms energy: -125.714408 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -387.973657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.973657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.973657 (E_RNA) where: Base-Base interactions energy: -269.163 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.007 local terms energy: -118.803370 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -15.373 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: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -365.133460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.133460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.133460 (E_RNA) where: Base-Base interactions energy: -246.906 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.127 local terms energy: -118.100190 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -327.511115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.511115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.511115 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -101.870 Base-Backbone interact. energy: -1.055 local terms energy: -107.819371 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -8.271 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: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -362.776674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.776674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.776674 (E_RNA) where: Base-Base interactions energy: -254.253 where: short stacking energy: -113.456 Base-Backbone interact. energy: -0.263 local terms energy: -108.259959 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -30.186 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: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -312.138718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.138718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.138718 (E_RNA) where: Base-Base interactions energy: -211.957 where: short stacking energy: -77.638 Base-Backbone interact. energy: -1.015 local terms energy: -99.166689 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -258.551390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.551390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.551390 (E_RNA) where: Base-Base interactions energy: -165.940 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.369 local terms energy: -92.242083 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -23.326 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: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -278.523357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.523357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.523357 (E_RNA) where: Base-Base interactions energy: -182.177 where: short stacking energy: -77.885 Base-Backbone interact. energy: -0.410 local terms energy: -95.936331 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -118.388069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.388069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.388069 (E_RNA) where: Base-Base interactions energy: -56.864 where: short stacking energy: -31.844 Base-Backbone interact. energy: 1.432 local terms energy: -62.955478 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -11.154 flat angles P-C4'-P energy: -10.679 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -120.101342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.101342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.101342 (E_RNA) where: Base-Base interactions energy: -53.195 where: short stacking energy: -28.737 Base-Backbone interact. energy: -0.293 local terms energy: -66.613193 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -2.812 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: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -394.960498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.960498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.960498 (E_RNA) where: Base-Base interactions energy: -264.962 where: short stacking energy: -121.468 Base-Backbone interact. energy: -0.775 local terms energy: -129.223586 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -385.590600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.590600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.590600 (E_RNA) where: Base-Base interactions energy: -260.640 where: short stacking energy: -121.550 Base-Backbone interact. energy: -0.581 local terms energy: -124.369689 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -36.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -321.993550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.993550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.993550 (E_RNA) where: Base-Base interactions energy: -222.954 where: short stacking energy: -99.430 Base-Backbone interact. energy: 1.524 local terms energy: -100.564052 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -378.533630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.533630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.533630 (E_RNA) where: Base-Base interactions energy: -259.795 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.002 local terms energy: -118.736440 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -359.450263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.450263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.450263 (E_RNA) where: Base-Base interactions energy: -243.183 where: short stacking energy: -104.529 Base-Backbone interact. energy: -0.202 local terms energy: -116.065111 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -316.197829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.197829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.197829 (E_RNA) where: Base-Base interactions energy: -215.545 where: short stacking energy: -94.461 Base-Backbone interact. energy: -0.110 local terms energy: -100.542930 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -293.930980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.930980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.930980 (E_RNA) where: Base-Base interactions energy: -197.909 where: short stacking energy: -69.523 Base-Backbone interact. energy: -0.045 local terms energy: -95.977206 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -20.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -253.040680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.040680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.040680 (E_RNA) where: Base-Base interactions energy: -166.985 where: short stacking energy: -66.184 Base-Backbone interact. energy: 0.024 local terms energy: -86.079875 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -122.051583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.051583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.051583 (E_RNA) where: Base-Base interactions energy: -49.624 where: short stacking energy: -40.133 Base-Backbone interact. energy: -0.306 local terms energy: -72.121864 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -115.952570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.952570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.952570 (E_RNA) where: Base-Base interactions energy: -46.524 where: short stacking energy: -36.600 Base-Backbone interact. energy: 2.332 local terms energy: -71.760802 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: 1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -389.549422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.549422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.549422 (E_RNA) where: Base-Base interactions energy: -264.665 where: short stacking energy: -121.015 Base-Backbone interact. energy: -0.002 local terms energy: -124.882153 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -387.924374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.924374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.924374 (E_RNA) where: Base-Base interactions energy: -264.334 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.739 local terms energy: -122.851175 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -352.999091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.999091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.999091 (E_RNA) where: Base-Base interactions energy: -246.633 where: short stacking energy: -109.934 Base-Backbone interact. energy: -1.471 local terms energy: -104.894703 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -367.929804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.929804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.929804 (E_RNA) where: Base-Base interactions energy: -249.476 where: short stacking energy: -110.371 Base-Backbone interact. energy: 0.020 local terms energy: -118.474018 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -15.148 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: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -367.479077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.479077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.479077 (E_RNA) where: Base-Base interactions energy: -251.107 where: short stacking energy: -116.645 Base-Backbone interact. energy: -0.299 local terms energy: -116.073257 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -15.363 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: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -313.051273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.051273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.051273 (E_RNA) where: Base-Base interactions energy: -212.553 where: short stacking energy: -96.380 Base-Backbone interact. energy: -0.620 local terms energy: -99.878674 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -286.433871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.433871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.433871 (E_RNA) where: Base-Base interactions energy: -198.392 where: short stacking energy: -77.020 Base-Backbone interact. energy: -0.136 local terms energy: -87.905521 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -15.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -217.028901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.028901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.028901 (E_RNA) where: Base-Base interactions energy: -128.812 where: short stacking energy: -59.721 Base-Backbone interact. energy: 3.404 local terms energy: -91.620328 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -124.469155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.469155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.469155 (E_RNA) where: Base-Base interactions energy: -56.158 where: short stacking energy: -42.510 Base-Backbone interact. energy: -0.331 local terms energy: -67.980900 where: bonds (distance) C4'-P energy: -7.078 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -113.763757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.763757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.763757 (E_RNA) where: Base-Base interactions energy: -37.904 where: short stacking energy: -25.139 Base-Backbone interact. energy: -1.831 local terms energy: -74.028908 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -391.677617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.677617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.677617 (E_RNA) where: Base-Base interactions energy: -272.089 where: short stacking energy: -126.842 Base-Backbone interact. energy: -0.123 local terms energy: -119.465335 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -379.701920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.701920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.701920 (E_RNA) where: Base-Base interactions energy: -251.825 where: short stacking energy: -110.602 Base-Backbone interact. energy: -0.241 local terms energy: -127.635117 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -381.585273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.585273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.585273 (E_RNA) where: Base-Base interactions energy: -264.304 where: short stacking energy: -119.728 Base-Backbone interact. energy: -0.368 local terms energy: -116.913367 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -37.653 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: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -368.933940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.933940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.933940 (E_RNA) where: Base-Base interactions energy: -247.907 where: short stacking energy: -111.957 Base-Backbone interact. energy: -0.006 local terms energy: -121.020736 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -19.681 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -319.785804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.785804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.785804 (E_RNA) where: Base-Base interactions energy: -214.464 where: short stacking energy: -89.006 Base-Backbone interact. energy: -0.220 local terms energy: -105.101050 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -350.379633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.379633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.379633 (E_RNA) where: Base-Base interactions energy: -240.798 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.041 local terms energy: -109.540779 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -290.624703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.624703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.624703 (E_RNA) where: Base-Base interactions energy: -185.665 where: short stacking energy: -82.388 Base-Backbone interact. energy: -1.366 local terms energy: -103.594014 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -22.716 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: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -230.124592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.124592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.124592 (E_RNA) where: Base-Base interactions energy: -146.395 where: short stacking energy: -50.525 Base-Backbone interact. energy: -0.353 local terms energy: -83.377307 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -6.919 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: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -119.435162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.435162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.435162 (E_RNA) where: Base-Base interactions energy: -48.519 where: short stacking energy: -34.776 Base-Backbone interact. energy: -0.021 local terms energy: -70.894690 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -110.402438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.402438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.402438 (E_RNA) where: Base-Base interactions energy: -39.612 where: short stacking energy: -39.612 Base-Backbone interact. energy: -0.053 local terms energy: -70.737903 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -3.175 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: 2 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -391.024176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.024176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.024176 (E_RNA) where: Base-Base interactions energy: -264.238 where: short stacking energy: -117.306 Base-Backbone interact. energy: -0.008 local terms energy: -126.777640 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -18.548 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: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -382.717037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.717037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.717037 (E_RNA) where: Base-Base interactions energy: -254.454 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.356 local terms energy: -127.907585 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -381.539726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.539726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.539726 (E_RNA) where: Base-Base interactions energy: -265.915 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.463 local terms energy: -115.161640 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -15.199 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: 4, replica: 7 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -374.087243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.087243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.087243 (E_RNA) where: Base-Base interactions energy: -251.775 where: short stacking energy: -116.407 Base-Backbone interact. energy: -0.769 local terms energy: -121.543509 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -321.927079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.927079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.927079 (E_RNA) where: Base-Base interactions energy: -205.235 where: short stacking energy: -88.940 Base-Backbone interact. energy: 0.811 local terms energy: -117.503803 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -301.988801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.988801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.988801 (E_RNA) where: Base-Base interactions energy: -208.669 where: short stacking energy: -90.474 Base-Backbone interact. energy: -0.519 local terms energy: -92.800707 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -352.921543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.921543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.921543 (E_RNA) where: Base-Base interactions energy: -236.522 where: short stacking energy: -110.389 Base-Backbone interact. energy: -1.301 local terms energy: -115.099299 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -224.256839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.256839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.256839 (E_RNA) where: Base-Base interactions energy: -130.444 where: short stacking energy: -56.739 Base-Backbone interact. energy: -0.001 local terms energy: -93.811738 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -121.857914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.857914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.857914 (E_RNA) where: Base-Base interactions energy: -52.322 where: short stacking energy: -30.644 Base-Backbone interact. energy: 0.318 local terms energy: -69.854164 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -9.832 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: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -106.367953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.367953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.367953 (E_RNA) where: Base-Base interactions energy: -44.790 where: short stacking energy: -42.302 Base-Backbone interact. energy: -0.282 local terms energy: -61.295810 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -7.761 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: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -401.799403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.799403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.799403 (E_RNA) where: Base-Base interactions energy: -268.967 where: short stacking energy: -123.221 Base-Backbone interact. energy: -0.414 local terms energy: -132.418092 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -19.220 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: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -386.727644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.727644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.727644 (E_RNA) where: Base-Base interactions energy: -264.054 where: short stacking energy: -122.448 Base-Backbone interact. energy: -0.125 local terms energy: -122.548400 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -375.554054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.554054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.554054 (E_RNA) where: Base-Base interactions energy: -255.465 where: short stacking energy: -114.256 Base-Backbone interact. energy: -0.091 local terms energy: -119.997695 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -372.274478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.274478 (E_RNA) where: Base-Base interactions energy: -248.352 where: short stacking energy: -111.984 Base-Backbone interact. energy: -0.222 local terms energy: -123.700499 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -315.452077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.452077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.452077 (E_RNA) where: Base-Base interactions energy: -209.473 where: short stacking energy: -88.825 Base-Backbone interact. energy: 3.534 local terms energy: -109.512821 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -22.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -261.443324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.443324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.443324 (E_RNA) where: Base-Base interactions energy: -163.972 where: short stacking energy: -76.049 Base-Backbone interact. energy: -1.034 local terms energy: -96.437792 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -20.860 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: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -353.220515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.220515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.220515 (E_RNA) where: Base-Base interactions energy: -244.032 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.026 local terms energy: -109.162215 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -220.400691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.400691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.400691 (E_RNA) where: Base-Base interactions energy: -134.378 where: short stacking energy: -58.448 Base-Backbone interact. energy: 1.512 local terms energy: -87.534235 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -14.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -133.244233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.244233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.244233 (E_RNA) where: Base-Base interactions energy: -51.783 where: short stacking energy: -32.410 Base-Backbone interact. energy: -0.134 local terms energy: -81.327279 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -1.922 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: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -104.209191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.209191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.209191 (E_RNA) where: Base-Base interactions energy: -46.024 where: short stacking energy: -29.350 Base-Backbone interact. energy: -0.375 local terms energy: -57.810057 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -0.792 tors. eta vs tors. theta energy: -2.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -391.819357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.819357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.819357 (E_RNA) where: Base-Base interactions energy: -265.053 where: short stacking energy: -129.009 Base-Backbone interact. energy: -0.571 local terms energy: -126.195608 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -37.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -388.295515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.295515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.295515 (E_RNA) where: Base-Base interactions energy: -267.062 where: short stacking energy: -118.417 Base-Backbone interact. energy: -0.046 local terms energy: -121.187257 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -18.408 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: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -380.575424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.575424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.575424 (E_RNA) where: Base-Base interactions energy: -255.749 where: short stacking energy: -120.094 Base-Backbone interact. energy: -0.005 local terms energy: -124.821584 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -35.943 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: 457 Temperature: 1.050000 Total energy: -370.526617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.526617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.526617 (E_RNA) where: Base-Base interactions energy: -255.807 where: short stacking energy: -115.523 Base-Backbone interact. energy: -0.252 local terms energy: -114.467186 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -33.358 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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -308.522054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.522054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.522054 (E_RNA) where: Base-Base interactions energy: -206.003 where: short stacking energy: -76.145 Base-Backbone interact. energy: -0.130 local terms energy: -102.388864 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -353.784714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.784714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.784714 (E_RNA) where: Base-Base interactions energy: -238.451 where: short stacking energy: -105.834 Base-Backbone interact. energy: 1.454 local terms energy: -116.787560 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.127 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: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -273.834273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.834273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.834273 (E_RNA) where: Base-Base interactions energy: -193.972 where: short stacking energy: -85.404 Base-Backbone interact. energy: -0.123 local terms energy: -79.739895 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -224.189905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.189905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.189905 (E_RNA) where: Base-Base interactions energy: -145.316 where: short stacking energy: -68.351 Base-Backbone interact. energy: -1.051 local terms energy: -77.822919 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -9.932 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -118.864646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.864646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.864646 (E_RNA) where: Base-Base interactions energy: -35.016 where: short stacking energy: -33.443 Base-Backbone interact. energy: -0.326 local terms energy: -83.522160 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -108.942012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.942012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.942012 (E_RNA) where: Base-Base interactions energy: -56.557 where: short stacking energy: -35.191 Base-Backbone interact. energy: -0.743 local terms energy: -51.641767 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -2.819 tors. eta vs tors. theta energy: -1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -387.475003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.475003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.475003 (E_RNA) where: Base-Base interactions energy: -253.864 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.084 local terms energy: -133.527055 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -391.651048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.651048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.651048 (E_RNA) where: Base-Base interactions energy: -268.666 where: short stacking energy: -121.946 Base-Backbone interact. energy: -0.007 local terms energy: -122.977429 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -387.786752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.786752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.786752 (E_RNA) where: Base-Base interactions energy: -266.075 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.004 local terms energy: -121.707268 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -19.504 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: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -372.095751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.095751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.095751 (E_RNA) where: Base-Base interactions energy: -248.026 where: short stacking energy: -104.775 Base-Backbone interact. energy: -0.156 local terms energy: -123.913758 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -18.760 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: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -368.794337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.794337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.794337 (E_RNA) where: Base-Base interactions energy: -249.289 where: short stacking energy: -114.880 Base-Backbone interact. energy: -0.079 local terms energy: -119.426497 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -13.774 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: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -302.572738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.572738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.572738 (E_RNA) where: Base-Base interactions energy: -193.698 where: short stacking energy: -90.687 Base-Backbone interact. energy: -0.030 local terms energy: -108.845243 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -256.271755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.271755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.271755 (E_RNA) where: Base-Base interactions energy: -170.825 where: short stacking energy: -72.150 Base-Backbone interact. energy: -0.195 local terms energy: -85.252125 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -11.844 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -237.090230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.090230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.090230 (E_RNA) where: Base-Base interactions energy: -140.487 where: short stacking energy: -60.135 Base-Backbone interact. energy: 0.267 local terms energy: -96.870665 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -117.793552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.793552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.793552 (E_RNA) where: Base-Base interactions energy: -46.408 where: short stacking energy: -31.526 Base-Backbone interact. energy: -1.048 local terms energy: -70.338118 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: 3.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -108.291454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.291454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.291454 (E_RNA) where: Base-Base interactions energy: -39.340 where: short stacking energy: -32.717 Base-Backbone interact. energy: -0.348 local terms energy: -68.603136 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -395.657711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.657711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.657711 (E_RNA) where: Base-Base interactions energy: -272.896 where: short stacking energy: -127.215 Base-Backbone interact. energy: -0.045 local terms energy: -122.716827 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -397.110198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.110198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.110198 (E_RNA) where: Base-Base interactions energy: -270.635 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.007 local terms energy: -126.467893 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -39.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -370.543555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.543555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.543555 (E_RNA) where: Base-Base interactions energy: -246.771 where: short stacking energy: -108.381 Base-Backbone interact. energy: -0.229 local terms energy: -123.544013 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -16.516 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: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -365.577306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.577306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.577306 (E_RNA) where: Base-Base interactions energy: -246.516 where: short stacking energy: -111.328 Base-Backbone interact. energy: -0.051 local terms energy: -119.009706 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -326.141288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.141288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.141288 (E_RNA) where: Base-Base interactions energy: -221.318 where: short stacking energy: -91.402 Base-Backbone interact. energy: -0.031 local terms energy: -104.792956 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -29.613 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: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -310.141438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.141438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.141438 (E_RNA) where: Base-Base interactions energy: -205.934 where: short stacking energy: -79.320 Base-Backbone interact. energy: -1.010 local terms energy: -103.197102 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -26.268 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: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -291.639333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.639333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.639333 (E_RNA) where: Base-Base interactions energy: -195.600 where: short stacking energy: -81.681 Base-Backbone interact. energy: -1.295 local terms energy: -94.744217 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -23.149 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: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -250.392269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.392269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.392269 (E_RNA) where: Base-Base interactions energy: -153.433 where: short stacking energy: -72.325 Base-Backbone interact. energy: 1.860 local terms energy: -98.819257 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -18.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -112.468279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.468279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.468279 (E_RNA) where: Base-Base interactions energy: -43.951 where: short stacking energy: -43.441 Base-Backbone interact. energy: -0.673 local terms energy: -67.843940 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -4.169 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: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -107.603118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.603118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.603118 (E_RNA) where: Base-Base interactions energy: -38.475 where: short stacking energy: -26.090 Base-Backbone interact. energy: -0.660 local terms energy: -68.468215 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: 1.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -397.888424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.888424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.888424 (E_RNA) where: Base-Base interactions energy: -269.087 where: short stacking energy: -119.188 Base-Backbone interact. energy: -0.002 local terms energy: -128.798816 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -389.841233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.841233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.841233 (E_RNA) where: Base-Base interactions energy: -275.808 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.036 local terms energy: -113.996980 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -36.397 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: 8 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -377.782087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.782087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.782087 (E_RNA) where: Base-Base interactions energy: -259.107 where: short stacking energy: -118.130 Base-Backbone interact. energy: -0.043 local terms energy: -118.632400 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -384.867706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.867706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.867706 (E_RNA) where: Base-Base interactions energy: -261.064 where: short stacking energy: -116.274 Base-Backbone interact. energy: 0.413 local terms energy: -124.215794 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -39.154 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: 460 Temperature: 1.100000 Total energy: -319.216750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.216750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.216750 (E_RNA) where: Base-Base interactions energy: -211.172 where: short stacking energy: -85.497 Base-Backbone interact. energy: -0.118 local terms energy: -107.926183 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -16.641 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -350.997513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.997513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.997513 (E_RNA) where: Base-Base interactions energy: -236.589 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.052 local terms energy: -114.356711 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -31.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -266.081800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.081800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.081800 (E_RNA) where: Base-Base interactions energy: -177.056 where: short stacking energy: -69.728 Base-Backbone interact. energy: -1.600 local terms energy: -87.425458 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -236.168280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.168280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.168280 (E_RNA) where: Base-Base interactions energy: -158.294 where: short stacking energy: -63.017 Base-Backbone interact. energy: -0.765 local terms energy: -77.109543 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -115.854897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.854897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.854897 (E_RNA) where: Base-Base interactions energy: -37.667 where: short stacking energy: -37.203 Base-Backbone interact. energy: 3.341 local terms energy: -81.528238 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -109.668310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.668310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.668310 (E_RNA) where: Base-Base interactions energy: -39.196 where: short stacking energy: -29.004 Base-Backbone interact. energy: -0.235 local terms energy: -70.236822 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -391.666605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.666605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.666605 (E_RNA) where: Base-Base interactions energy: -261.497 where: short stacking energy: -122.457 Base-Backbone interact. energy: -0.025 local terms energy: -130.143977 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -40.198 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: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -386.260654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.260654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.260654 (E_RNA) where: Base-Base interactions energy: -255.641 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.940 local terms energy: -129.680270 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -38.996 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: 461 Temperature: 1.000000 Total energy: -369.699340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.699340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.699340 (E_RNA) where: Base-Base interactions energy: -254.981 where: short stacking energy: -107.298 Base-Backbone interact. energy: -0.697 local terms energy: -114.021820 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -371.251823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.251823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.251823 (E_RNA) where: Base-Base interactions energy: -257.234 where: short stacking energy: -118.130 Base-Backbone interact. energy: -0.019 local terms energy: -113.998501 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -17.713 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: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -325.561511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.561511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.561511 (E_RNA) where: Base-Base interactions energy: -224.599 where: short stacking energy: -93.821 Base-Backbone interact. energy: -0.190 local terms energy: -100.773165 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -352.267258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.267258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.267258 (E_RNA) where: Base-Base interactions energy: -242.851 where: short stacking energy: -102.572 Base-Backbone interact. energy: -0.003 local terms energy: -109.413296 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -278.725652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.725652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.725652 (E_RNA) where: Base-Base interactions energy: -170.762 where: short stacking energy: -68.385 Base-Backbone interact. energy: -0.142 local terms energy: -107.820860 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -207.500236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.500236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.500236 (E_RNA) where: Base-Base interactions energy: -118.488 where: short stacking energy: -52.957 Base-Backbone interact. energy: 0.228 local terms energy: -89.240842 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -7.532 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: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -117.798297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.798297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.798297 (E_RNA) where: Base-Base interactions energy: -39.386 where: short stacking energy: -32.711 Base-Backbone interact. energy: 0.918 local terms energy: -79.330122 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -4.206 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -108.496844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.496844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.496844 (E_RNA) where: Base-Base interactions energy: -38.265 where: short stacking energy: -23.902 Base-Backbone interact. energy: 1.830 local terms energy: -72.062264 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: 3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -393.741704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.741704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.741704 (E_RNA) where: Base-Base interactions energy: -266.936 where: short stacking energy: -121.458 Base-Backbone interact. energy: -1.776 local terms energy: -125.029947 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -386.708380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.708380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.708380 (E_RNA) where: Base-Base interactions energy: -258.598 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.475 local terms energy: -127.635143 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -368.392178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.392178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.392178 (E_RNA) where: Base-Base interactions energy: -247.417 where: short stacking energy: -110.641 Base-Backbone interact. energy: -0.100 local terms energy: -120.875174 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -19.505 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: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -374.806876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.806876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.806876 (E_RNA) where: Base-Base interactions energy: -260.491 where: short stacking energy: -113.770 Base-Backbone interact. energy: -0.992 local terms energy: -113.324211 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -32.759 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: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -362.328923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.328923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.328923 (E_RNA) where: Base-Base interactions energy: -242.665 where: short stacking energy: -106.387 Base-Backbone interact. energy: -0.361 local terms energy: -119.302281 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -302.328881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.328881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.328881 (E_RNA) where: Base-Base interactions energy: -197.906 where: short stacking energy: -83.614 Base-Backbone interact. energy: -0.492 local terms energy: -103.930463 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -300.721402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.721402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.721402 (E_RNA) where: Base-Base interactions energy: -201.884 where: short stacking energy: -77.379 Base-Backbone interact. energy: -0.200 local terms energy: -98.637080 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -231.116427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.116427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.116427 (E_RNA) where: Base-Base interactions energy: -145.374 where: short stacking energy: -56.859 Base-Backbone interact. energy: 1.041 local terms energy: -86.783178 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -113.948729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.948729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.948729 (E_RNA) where: Base-Base interactions energy: -38.906 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.293 local terms energy: -74.749786 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -6.492 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: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -108.348071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.348071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.348071 (E_RNA) where: Base-Base interactions energy: -51.124 where: short stacking energy: -37.230 Base-Backbone interact. energy: -0.211 local terms energy: -57.013119 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -11.052 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: 0.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -397.301801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.301801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.301801 (E_RNA) where: Base-Base interactions energy: -270.561 where: short stacking energy: -117.978 Base-Backbone interact. energy: -2.337 local terms energy: -124.404025 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -381.809223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.809223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.809223 (E_RNA) where: Base-Base interactions energy: -258.657 where: short stacking energy: -113.451 Base-Backbone interact. energy: -0.293 local terms energy: -122.859268 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -19.459 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: 3, replica: 9 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -372.573778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.573778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.573778 (E_RNA) where: Base-Base interactions energy: -249.846 where: short stacking energy: -118.689 Base-Backbone interact. energy: -0.262 local terms energy: -122.466020 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -15.675 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -349.240166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.240166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.240166 (E_RNA) where: Base-Base interactions energy: -238.260 where: short stacking energy: -109.643 Base-Backbone interact. energy: -0.021 local terms energy: -110.959413 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -373.252617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.252617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.252617 (E_RNA) where: Base-Base interactions energy: -254.314 where: short stacking energy: -110.693 Base-Backbone interact. energy: -0.176 local terms energy: -118.761914 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -302.271786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.271786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.271786 (E_RNA) where: Base-Base interactions energy: -205.165 where: short stacking energy: -87.307 Base-Backbone interact. energy: -0.378 local terms energy: -96.728722 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -23.477 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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -302.592154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.592154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.592154 (E_RNA) where: Base-Base interactions energy: -208.996 where: short stacking energy: -86.472 Base-Backbone interact. energy: -0.348 local terms energy: -93.247665 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -231.626250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.626250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.626250 (E_RNA) where: Base-Base interactions energy: -149.068 where: short stacking energy: -71.080 Base-Backbone interact. energy: -0.145 local terms energy: -82.412728 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -12.979 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: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -108.171944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.171944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.171944 (E_RNA) where: Base-Base interactions energy: -31.824 where: short stacking energy: -30.869 Base-Backbone interact. energy: -0.973 local terms energy: -75.374764 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -2.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -123.993826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.993826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.993826 (E_RNA) where: Base-Base interactions energy: -55.681 where: short stacking energy: -49.969 Base-Backbone interact. energy: -0.761 local terms energy: -67.551647 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -396.885806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.885806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.885806 (E_RNA) where: Base-Base interactions energy: -273.478 where: short stacking energy: -126.092 Base-Backbone interact. energy: -0.036 local terms energy: -123.372449 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -371.562428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.562428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.562428 (E_RNA) where: Base-Base interactions energy: -259.953 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.301 local terms energy: -111.308141 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -384.196107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.196107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.196107 (E_RNA) where: Base-Base interactions energy: -262.764 where: short stacking energy: -113.715 Base-Backbone interact. energy: -0.975 local terms energy: -120.457323 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -319.138459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.138459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.138459 (E_RNA) where: Base-Base interactions energy: -214.034 where: short stacking energy: -92.320 Base-Backbone interact. energy: -0.171 local terms energy: -104.932971 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -29.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -360.690565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.690565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.690565 (E_RNA) where: Base-Base interactions energy: -237.589 where: short stacking energy: -108.907 Base-Backbone interact. energy: 0.853 local terms energy: -123.955184 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -16.131 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: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -316.474922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.474922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.474922 (E_RNA) where: Base-Base interactions energy: -215.341 where: short stacking energy: -91.953 Base-Backbone interact. energy: -0.135 local terms energy: -100.998918 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -257.946107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.946107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.946107 (E_RNA) where: Base-Base interactions energy: -166.943 where: short stacking energy: -77.613 Base-Backbone interact. energy: -0.021 local terms energy: -90.982800 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -23.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -235.534280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.534280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.534280 (E_RNA) where: Base-Base interactions energy: -147.099 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.598 local terms energy: -87.837645 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -7.274 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: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -116.730002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.730002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.730002 (E_RNA) where: Base-Base interactions energy: -52.502 where: short stacking energy: -43.297 Base-Backbone interact. energy: -0.047 local terms energy: -64.180494 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -3.166 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: 464 Temperature: 1.350000 Total energy: -101.706643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.706643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.706643 (E_RNA) where: Base-Base interactions energy: -39.687 where: short stacking energy: -39.592 Base-Backbone interact. energy: -0.522 local terms energy: -61.498376 where: bonds (distance) C4'-P energy: -12.006 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -4.167 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -399.164607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.164607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.164607 (E_RNA) where: Base-Base interactions energy: -267.420 where: short stacking energy: -121.383 Base-Backbone interact. energy: -0.098 local terms energy: -131.647233 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -385.357778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.357778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.357778 (E_RNA) where: Base-Base interactions energy: -259.726 where: short stacking energy: -115.742 Base-Backbone interact. energy: -0.591 local terms energy: -125.040041 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -20.421 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: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -371.609028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.609028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.609028 (E_RNA) where: Base-Base interactions energy: -251.402 where: short stacking energy: -115.381 Base-Backbone interact. energy: -0.012 local terms energy: -120.194874 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -29.774 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: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -379.963278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.963278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.963278 (E_RNA) where: Base-Base interactions energy: -256.435 where: short stacking energy: -107.098 Base-Backbone interact. energy: -1.563 local terms energy: -121.965643 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -32.506 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: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -324.914766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.914766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.914766 (E_RNA) where: Base-Base interactions energy: -214.447 where: short stacking energy: -89.447 Base-Backbone interact. energy: -0.074 local terms energy: -110.394130 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -330.187815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.187815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.187815 (E_RNA) where: Base-Base interactions energy: -229.423 where: short stacking energy: -98.449 Base-Backbone interact. energy: -0.338 local terms energy: -100.426614 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -228.638834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.638834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.638834 (E_RNA) where: Base-Base interactions energy: -140.975 where: short stacking energy: -72.403 Base-Backbone interact. energy: -0.883 local terms energy: -86.781026 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -253.724080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.724080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.724080 (E_RNA) where: Base-Base interactions energy: -159.190 where: short stacking energy: -71.630 Base-Backbone interact. energy: 0.298 local terms energy: -94.831330 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -123.094143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.094143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.094143 (E_RNA) where: Base-Base interactions energy: -52.612 where: short stacking energy: -39.637 Base-Backbone interact. energy: -1.420 local terms energy: -69.062165 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -17.458 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -100.813972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.813972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.813972 (E_RNA) where: Base-Base interactions energy: -35.662 where: short stacking energy: -34.261 Base-Backbone interact. energy: 1.303 local terms energy: -66.455261 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -395.840826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.840826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.840826 (E_RNA) where: Base-Base interactions energy: -269.787 where: short stacking energy: -125.065 Base-Backbone interact. energy: -0.439 local terms energy: -125.614426 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -386.014957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.014957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.014957 (E_RNA) where: Base-Base interactions energy: -262.481 where: short stacking energy: -115.869 Base-Backbone interact. energy: -0.234 local terms energy: -123.300096 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -382.815278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.815278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.815278 (E_RNA) where: Base-Base interactions energy: -254.880 where: short stacking energy: -113.199 Base-Backbone interact. energy: -1.790 local terms energy: -126.146220 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -362.990172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.990172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.990172 (E_RNA) where: Base-Base interactions energy: -244.599 where: short stacking energy: -99.949 Base-Backbone interact. energy: -0.000 local terms energy: -118.390991 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.764 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: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -319.992570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.992570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.992570 (E_RNA) where: Base-Base interactions energy: -211.081 where: short stacking energy: -88.765 Base-Backbone interact. energy: -0.555 local terms energy: -108.356777 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -13.204 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: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -308.274813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.274813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.274813 (E_RNA) where: Base-Base interactions energy: -205.276 where: short stacking energy: -89.140 Base-Backbone interact. energy: -0.660 local terms energy: -102.338516 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -261.544902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.544902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.544902 (E_RNA) where: Base-Base interactions energy: -174.332 where: short stacking energy: -75.590 Base-Backbone interact. energy: -0.272 local terms energy: -86.941104 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -230.263182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.263182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.263182 (E_RNA) where: Base-Base interactions energy: -146.240 where: short stacking energy: -63.299 Base-Backbone interact. energy: -0.310 local terms energy: -83.713302 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -103.443776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.443776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.443776 (E_RNA) where: Base-Base interactions energy: -34.023 where: short stacking energy: -27.863 Base-Backbone interact. energy: -0.282 local terms energy: -69.138494 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: 1.608 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: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -119.786055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.786055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.786055 (E_RNA) where: Base-Base interactions energy: -44.700 where: short stacking energy: -41.190 Base-Backbone interact. energy: -0.382 local terms energy: -74.704321 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -6.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -398.731195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.731195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.731195 (E_RNA) where: Base-Base interactions energy: -265.911 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.016 local terms energy: -132.804293 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -385.428354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.428354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.428354 (E_RNA) where: Base-Base interactions energy: -257.329 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.397 local terms energy: -127.702684 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -386.151910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.151910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.151910 (E_RNA) where: Base-Base interactions energy: -260.123 where: short stacking energy: -120.783 Base-Backbone interact. energy: -0.859 local terms energy: -125.170452 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -372.426659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.426659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.426659 (E_RNA) where: Base-Base interactions energy: -255.706 where: short stacking energy: -114.594 Base-Backbone interact. energy: 0.219 local terms energy: -116.939673 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -314.793550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.793550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.793550 (E_RNA) where: Base-Base interactions energy: -212.374 where: short stacking energy: -94.513 Base-Backbone interact. energy: -0.076 local terms energy: -102.344140 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -303.058021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.058021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.058021 (E_RNA) where: Base-Base interactions energy: -199.194 where: short stacking energy: -92.515 Base-Backbone interact. energy: -0.336 local terms energy: -103.528543 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -261.820927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.820927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.820927 (E_RNA) where: Base-Base interactions energy: -170.084 where: short stacking energy: -76.924 Base-Backbone interact. energy: -0.110 local terms energy: -91.627632 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -233.736237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.736237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.736237 (E_RNA) where: Base-Base interactions energy: -140.126 where: short stacking energy: -61.916 Base-Backbone interact. energy: 2.219 local terms energy: -95.828795 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -13.447 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: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -115.625675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.625675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.625675 (E_RNA) where: Base-Base interactions energy: -43.650 where: short stacking energy: -29.781 Base-Backbone interact. energy: -1.200 local terms energy: -70.775122 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: 5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -129.691751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.691751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.691751 (E_RNA) where: Base-Base interactions energy: -68.706 where: short stacking energy: -32.195 Base-Backbone interact. energy: 0.153 local terms energy: -61.138807 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -394.749205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.749205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.749205 (E_RNA) where: Base-Base interactions energy: -268.457 where: short stacking energy: -121.613 Base-Backbone interact. energy: 0.559 local terms energy: -126.850618 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -392.330219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.330219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.330219 (E_RNA) where: Base-Base interactions energy: -264.435 where: short stacking energy: -114.457 Base-Backbone interact. energy: -0.002 local terms energy: -127.893269 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -375.014565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.014565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.014565 (E_RNA) where: Base-Base interactions energy: -252.359 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.298 local terms energy: -122.358141 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -356.532700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.532700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.532700 (E_RNA) where: Base-Base interactions energy: -233.893 where: short stacking energy: -104.351 Base-Backbone interact. energy: -0.001 local terms energy: -122.637857 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -35.105 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: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -337.156351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.156351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.156351 (E_RNA) where: Base-Base interactions energy: -224.037 where: short stacking energy: -94.759 Base-Backbone interact. energy: -0.206 local terms energy: -112.913180 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -28.687 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: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -299.187022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.187022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.187022 (E_RNA) where: Base-Base interactions energy: -202.599 where: short stacking energy: -90.478 Base-Backbone interact. energy: -0.275 local terms energy: -96.312954 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -227.147660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.147660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.147660 (E_RNA) where: Base-Base interactions energy: -140.761 where: short stacking energy: -60.607 Base-Backbone interact. energy: -0.860 local terms energy: -85.527388 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -231.763068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.763068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.763068 (E_RNA) where: Base-Base interactions energy: -145.053 where: short stacking energy: -62.589 Base-Backbone interact. energy: -0.523 local terms energy: -86.186721 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -10.211 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -115.636025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.636025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.636025 (E_RNA) where: Base-Base interactions energy: -34.989 where: short stacking energy: -32.401 Base-Backbone interact. energy: -0.214 local terms energy: -80.432346 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: 0.119 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: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -105.789352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.789352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.789352 (E_RNA) where: Base-Base interactions energy: -61.603 where: short stacking energy: -44.131 Base-Backbone interact. energy: -0.160 local terms energy: -44.026301 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: 4.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -395.093840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.093840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.093840 (E_RNA) where: Base-Base interactions energy: -269.571 where: short stacking energy: -117.114 Base-Backbone interact. energy: -0.727 local terms energy: -124.795661 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -18.989 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: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -390.506633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.506633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.506633 (E_RNA) where: Base-Base interactions energy: -262.203 where: short stacking energy: -123.996 Base-Backbone interact. energy: -0.492 local terms energy: -127.812224 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -20.525 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: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -379.520118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.520118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.520118 (E_RNA) where: Base-Base interactions energy: -257.022 where: short stacking energy: -120.066 Base-Backbone interact. energy: -0.700 local terms energy: -121.798418 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -344.558386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.558386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.558386 (E_RNA) where: Base-Base interactions energy: -226.192 where: short stacking energy: -94.315 Base-Backbone interact. energy: -0.728 local terms energy: -117.638063 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -30.372 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: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -366.747521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.747521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.747521 (E_RNA) where: Base-Base interactions energy: -244.617 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.100 local terms energy: -122.030397 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -18.119 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: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -310.175438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.175438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.175438 (E_RNA) where: Base-Base interactions energy: -204.332 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.305 local terms energy: -105.538568 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -30.706 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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -239.292969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.292969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.292969 (E_RNA) where: Base-Base interactions energy: -139.436 where: short stacking energy: -69.540 Base-Backbone interact. energy: -0.016 local terms energy: -99.841253 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -230.067191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.067191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.067191 (E_RNA) where: Base-Base interactions energy: -130.806 where: short stacking energy: -64.301 Base-Backbone interact. energy: -0.509 local terms energy: -98.752138 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -21.702 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: 9, replica: 6 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -118.366535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.366535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.366535 (E_RNA) where: Base-Base interactions energy: -45.465 where: short stacking energy: -34.271 Base-Backbone interact. energy: -0.050 local terms energy: -72.851549 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -16.294 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: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -118.559729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.559729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.559729 (E_RNA) where: Base-Base interactions energy: -50.094 where: short stacking energy: -25.124 Base-Backbone interact. energy: -1.552 local terms energy: -66.914064 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -9.295 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: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -390.597945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.597945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.597945 (E_RNA) where: Base-Base interactions energy: -259.203 where: short stacking energy: -112.901 Base-Backbone interact. energy: -0.004 local terms energy: -131.390652 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -384.889463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.889463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.889463 (E_RNA) where: Base-Base interactions energy: -265.464 where: short stacking energy: -123.239 Base-Backbone interact. energy: -0.078 local terms energy: -119.347819 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -354.849504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.849504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.849504 (E_RNA) where: Base-Base interactions energy: -241.652 where: short stacking energy: -101.104 Base-Backbone interact. energy: -0.446 local terms energy: -112.750663 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -372.359606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.359606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.359606 (E_RNA) where: Base-Base interactions energy: -258.805 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.026 local terms energy: -113.528548 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -32.257 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: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -355.218231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.218231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.218231 (E_RNA) where: Base-Base interactions energy: -246.331 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.835 local terms energy: -108.052895 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -32.442 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: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -318.353003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.353003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.353003 (E_RNA) where: Base-Base interactions energy: -200.747 where: short stacking energy: -87.483 Base-Backbone interact. energy: -0.187 local terms energy: -117.419708 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -228.949501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.949501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.949501 (E_RNA) where: Base-Base interactions energy: -140.512 where: short stacking energy: -58.901 Base-Backbone interact. energy: -0.305 local terms energy: -88.133196 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -13.525 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: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -214.466252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.466252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.466252 (E_RNA) where: Base-Base interactions energy: -130.769 where: short stacking energy: -51.067 Base-Backbone interact. energy: 0.004 local terms energy: -83.701658 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -122.539061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.539061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.539061 (E_RNA) where: Base-Base interactions energy: -48.720 where: short stacking energy: -29.587 Base-Backbone interact. energy: -0.347 local terms energy: -73.471904 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -11.505 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: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -110.619666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.619666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.619666 (E_RNA) where: Base-Base interactions energy: -45.373 where: short stacking energy: -38.093 Base-Backbone interact. energy: -0.244 local terms energy: -65.003582 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -3.961 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -384.120148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.120148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.120148 (E_RNA) where: Base-Base interactions energy: -264.996 where: short stacking energy: -113.765 Base-Backbone interact. energy: -0.786 local terms energy: -118.338520 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -381.733014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.733014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.733014 (E_RNA) where: Base-Base interactions energy: -256.037 where: short stacking energy: -118.372 Base-Backbone interact. energy: -1.486 local terms energy: -124.209594 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -351.244715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.244715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.244715 (E_RNA) where: Base-Base interactions energy: -239.066 where: short stacking energy: -97.595 Base-Backbone interact. energy: -0.614 local terms energy: -111.565422 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -370.259617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.259617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.259617 (E_RNA) where: Base-Base interactions energy: -258.197 where: short stacking energy: -109.928 Base-Backbone interact. energy: -0.831 local terms energy: -111.231287 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -35.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -361.235936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.235936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.235936 (E_RNA) where: Base-Base interactions energy: -250.307 where: short stacking energy: -106.026 Base-Backbone interact. energy: 1.351 local terms energy: -112.279883 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -303.403061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.403061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.403061 (E_RNA) where: Base-Base interactions energy: -205.225 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.099 local terms energy: -98.078621 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -256.022718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.022718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.022718 (E_RNA) where: Base-Base interactions energy: -169.627 where: short stacking energy: -63.896 Base-Backbone interact. energy: -0.302 local terms energy: -86.093283 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -11.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -204.893589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.893589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.893589 (E_RNA) where: Base-Base interactions energy: -118.840 where: short stacking energy: -57.050 Base-Backbone interact. energy: -1.359 local terms energy: -84.694691 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -12.193 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: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -142.984367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.984367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.984367 (E_RNA) where: Base-Base interactions energy: -67.134 where: short stacking energy: -42.126 Base-Backbone interact. energy: -0.609 local terms energy: -75.241585 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -115.521400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.521400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.521400 (E_RNA) where: Base-Base interactions energy: -36.349 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.319 local terms energy: -78.852707 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -2.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -390.931366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.931366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.931366 (E_RNA) where: Base-Base interactions energy: -265.255 where: short stacking energy: -115.829 Base-Backbone interact. energy: -0.005 local terms energy: -125.670697 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -18.351 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: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -386.259325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.259325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.259325 (E_RNA) where: Base-Base interactions energy: -263.306 where: short stacking energy: -120.228 Base-Backbone interact. energy: -0.449 local terms energy: -122.504010 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -368.437592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.437592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.437592 (E_RNA) where: Base-Base interactions energy: -254.232 where: short stacking energy: -114.398 Base-Backbone interact. energy: 1.168 local terms energy: -115.373434 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -335.771459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.771459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.771459 (E_RNA) where: Base-Base interactions energy: -231.761 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.608 local terms energy: -103.402025 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -371.329815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.329815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.329815 (E_RNA) where: Base-Base interactions energy: -249.181 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.331 local terms energy: -121.817557 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -32.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -309.816101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.816101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.816101 (E_RNA) where: Base-Base interactions energy: -215.602 where: short stacking energy: -95.782 Base-Backbone interact. energy: -0.705 local terms energy: -93.509632 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -278.812431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.812431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.812431 (E_RNA) where: Base-Base interactions energy: -189.032 where: short stacking energy: -78.728 Base-Backbone interact. energy: -0.316 local terms energy: -89.465200 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -22.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -237.813683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.813683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.813683 (E_RNA) where: Base-Base interactions energy: -145.069 where: short stacking energy: -64.034 Base-Backbone interact. energy: -0.655 local terms energy: -92.088991 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -21.514 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -164.564080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.564080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.564080 (E_RNA) where: Base-Base interactions energy: -91.682 where: short stacking energy: -52.662 Base-Backbone interact. energy: -0.109 local terms energy: -72.773066 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -103.819128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.819128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.819128 (E_RNA) where: Base-Base interactions energy: -37.514 where: short stacking energy: -33.833 Base-Backbone interact. energy: 2.943 local terms energy: -69.248183 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: 4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -397.975566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.975566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.975566 (E_RNA) where: Base-Base interactions energy: -276.900 where: short stacking energy: -117.057 Base-Backbone interact. energy: 0.593 local terms energy: -121.668555 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -379.112506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.112506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.112506 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -115.035 Base-Backbone interact. energy: -0.414 local terms energy: -124.176953 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -21.776 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: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -389.673820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.673820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.673820 (E_RNA) where: Base-Base interactions energy: -262.804 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.444 local terms energy: -126.425832 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -38.895 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: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -367.463849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.463849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.463849 (E_RNA) where: Base-Base interactions energy: -245.961 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.354 local terms energy: -121.148678 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -336.723428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.723428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.723428 (E_RNA) where: Base-Base interactions energy: -229.460 where: short stacking energy: -96.399 Base-Backbone interact. energy: -1.888 local terms energy: -105.374639 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -325.154116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.154116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.154116 (E_RNA) where: Base-Base interactions energy: -216.895 where: short stacking energy: -89.700 Base-Backbone interact. energy: -0.040 local terms energy: -108.219523 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -28.001 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: 473 Temperature: 1.200000 Total energy: -263.107439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.107439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.107439 (E_RNA) where: Base-Base interactions energy: -174.101 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.726 local terms energy: -88.279838 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -13.747 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -163.381177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.381177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.381177 (E_RNA) where: Base-Base interactions energy: -109.322 where: short stacking energy: -50.340 Base-Backbone interact. energy: -0.510 local terms energy: -53.549288 where: bonds (distance) C4'-P energy: -11.571 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -204.878846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.878846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.878846 (E_RNA) where: Base-Base interactions energy: -127.876 where: short stacking energy: -54.220 Base-Backbone interact. energy: 1.634 local terms energy: -78.636728 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -12.151 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: 473 Temperature: 1.350000 Total energy: -121.520359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.520359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.520359 (E_RNA) where: Base-Base interactions energy: -48.315 where: short stacking energy: -35.014 Base-Backbone interact. energy: 0.517 local terms energy: -73.721780 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -3.606 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: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -398.335768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.335768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.335768 (E_RNA) where: Base-Base interactions energy: -271.111 where: short stacking energy: -125.974 Base-Backbone interact. energy: -0.626 local terms energy: -126.598424 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -384.957793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.957793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.957793 (E_RNA) where: Base-Base interactions energy: -258.320 where: short stacking energy: -107.536 Base-Backbone interact. energy: -1.099 local terms energy: -125.538403 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -384.691320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.691320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.691320 (E_RNA) where: Base-Base interactions energy: -256.152 where: short stacking energy: -113.848 Base-Backbone interact. energy: -0.089 local terms energy: -128.451047 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -367.175193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.175193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.175193 (E_RNA) where: Base-Base interactions energy: -255.496 where: short stacking energy: -114.001 Base-Backbone interact. energy: -0.018 local terms energy: -111.661186 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -12.339 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: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -337.580205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.580205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.580205 (E_RNA) where: Base-Base interactions energy: -222.037 where: short stacking energy: -83.096 Base-Backbone interact. energy: 0.046 local terms energy: -115.589330 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -350.322356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.322356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.322356 (E_RNA) where: Base-Base interactions energy: -237.063 where: short stacking energy: -103.643 Base-Backbone interact. energy: -0.676 local terms energy: -112.583053 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -276.421149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.421149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.421149 (E_RNA) where: Base-Base interactions energy: -186.641 where: short stacking energy: -89.861 Base-Backbone interact. energy: -0.083 local terms energy: -89.697519 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -154.369668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.369668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.369668 (E_RNA) where: Base-Base interactions energy: -67.740 where: short stacking energy: -47.859 Base-Backbone interact. energy: -2.530 local terms energy: -84.099301 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -222.275655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.275655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.275655 (E_RNA) where: Base-Base interactions energy: -136.910 where: short stacking energy: -62.281 Base-Backbone interact. energy: -0.495 local terms energy: -84.870415 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -11.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -115.696470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.696470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.696470 (E_RNA) where: Base-Base interactions energy: -48.495 where: short stacking energy: -24.651 Base-Backbone interact. energy: 0.639 local terms energy: -67.840235 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -407.217557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.217557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.217557 (E_RNA) where: Base-Base interactions energy: -273.436 where: short stacking energy: -122.148 Base-Backbone interact. energy: -3.152 local terms energy: -130.629378 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -383.936588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.936588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.936588 (E_RNA) where: Base-Base interactions energy: -262.773 where: short stacking energy: -124.844 Base-Backbone interact. energy: -0.180 local terms energy: -120.983128 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -367.510444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.510444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.510444 (E_RNA) where: Base-Base interactions energy: -250.897 where: short stacking energy: -117.065 Base-Backbone interact. energy: -0.140 local terms energy: -116.473202 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -367.885842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.885842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.885842 (E_RNA) where: Base-Base interactions energy: -248.870 where: short stacking energy: -108.470 Base-Backbone interact. energy: -0.040 local terms energy: -118.976243 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -327.788627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.788627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.788627 (E_RNA) where: Base-Base interactions energy: -225.857 where: short stacking energy: -88.256 Base-Backbone interact. energy: -0.062 local terms energy: -101.870375 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -15.989 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: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -354.977350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.977350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.977350 (E_RNA) where: Base-Base interactions energy: -237.101 where: short stacking energy: -104.869 Base-Backbone interact. energy: -0.098 local terms energy: -117.778090 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.264 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: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -236.868504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.868504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.868504 (E_RNA) where: Base-Base interactions energy: -152.316 where: short stacking energy: -55.156 Base-Backbone interact. energy: -1.118 local terms energy: -83.434735 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -214.712655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.712655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.712655 (E_RNA) where: Base-Base interactions energy: -132.145 where: short stacking energy: -61.724 Base-Backbone interact. energy: -0.766 local terms energy: -81.802449 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -12.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -130.834359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.834359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.834359 (E_RNA) where: Base-Base interactions energy: -57.469 where: short stacking energy: -47.505 Base-Backbone interact. energy: -1.822 local terms energy: -71.543911 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -109.564376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.564376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.564376 (E_RNA) where: Base-Base interactions energy: -37.377 where: short stacking energy: -37.377 Base-Backbone interact. energy: -0.433 local terms energy: -71.753990 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: 1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -402.731187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.731187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.731187 (E_RNA) where: Base-Base interactions energy: -272.963 where: short stacking energy: -117.413 Base-Backbone interact. energy: -0.015 local terms energy: -129.753280 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -21.116 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: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -390.543757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.543757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.543757 (E_RNA) where: Base-Base interactions energy: -272.076 where: short stacking energy: -120.646 Base-Backbone interact. energy: -0.283 local terms energy: -118.184389 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -381.700935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.700935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.700935 (E_RNA) where: Base-Base interactions energy: -260.354 where: short stacking energy: -111.175 Base-Backbone interact. energy: -0.007 local terms energy: -121.340058 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -18.454 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: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -355.466822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.466822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.466822 (E_RNA) where: Base-Base interactions energy: -242.649 where: short stacking energy: -103.555 Base-Backbone interact. energy: -0.647 local terms energy: -112.170493 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -32.533 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: 476 Temperature: 1.100000 Total energy: -359.109442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.109442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.109442 (E_RNA) where: Base-Base interactions energy: -238.397 where: short stacking energy: -113.524 Base-Backbone interact. energy: 0.453 local terms energy: -121.165843 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -326.783002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.783002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.783002 (E_RNA) where: Base-Base interactions energy: -225.182 where: short stacking energy: -84.996 Base-Backbone interact. energy: -0.637 local terms energy: -100.963850 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -269.663054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.663054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.663054 (E_RNA) where: Base-Base interactions energy: -172.455 where: short stacking energy: -84.869 Base-Backbone interact. energy: -1.008 local terms energy: -96.199517 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -22.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -230.440313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.440313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.440313 (E_RNA) where: Base-Base interactions energy: -147.488 where: short stacking energy: -71.566 Base-Backbone interact. energy: -0.332 local terms energy: -82.620817 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -12.576 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: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -120.605312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.605312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.605312 (E_RNA) where: Base-Base interactions energy: -49.326 where: short stacking energy: -34.250 Base-Backbone interact. energy: 0.335 local terms energy: -71.614034 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -11.735 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: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -108.005511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.005511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.005511 (E_RNA) where: Base-Base interactions energy: -38.764 where: short stacking energy: -31.561 Base-Backbone interact. energy: -1.345 local terms energy: -67.896568 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -0.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -399.383695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.383695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.383695 (E_RNA) where: Base-Base interactions energy: -273.293 where: short stacking energy: -121.324 Base-Backbone interact. energy: -0.004 local terms energy: -126.086674 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -378.484579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.484579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.484579 (E_RNA) where: Base-Base interactions energy: -258.425 where: short stacking energy: -109.524 Base-Backbone interact. energy: -0.458 local terms energy: -119.601208 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -386.116246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.116246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.116246 (E_RNA) where: Base-Base interactions energy: -264.115 where: short stacking energy: -120.582 Base-Backbone interact. energy: -0.106 local terms energy: -121.895124 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -365.008869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.008869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.008869 (E_RNA) where: Base-Base interactions energy: -238.576 where: short stacking energy: -107.139 Base-Backbone interact. energy: -0.585 local terms energy: -125.847828 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -360.992380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.992380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.992380 (E_RNA) where: Base-Base interactions energy: -247.339 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.214 local terms energy: -113.440268 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -29.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -315.285971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.285971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.285971 (E_RNA) where: Base-Base interactions energy: -223.307 where: short stacking energy: -87.910 Base-Backbone interact. energy: -0.366 local terms energy: -91.612513 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -27.925 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: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -285.346172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.346172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.346172 (E_RNA) where: Base-Base interactions energy: -192.909 where: short stacking energy: -69.543 Base-Backbone interact. energy: -0.956 local terms energy: -91.481840 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -246.132565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.132565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.132565 (E_RNA) where: Base-Base interactions energy: -155.643 where: short stacking energy: -54.950 Base-Backbone interact. energy: -1.001 local terms energy: -89.488400 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -15.565 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: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -120.781320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.781320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.781320 (E_RNA) where: Base-Base interactions energy: -48.606 where: short stacking energy: -48.102 Base-Backbone interact. energy: -0.201 local terms energy: -71.974496 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -106.954349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.954349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.954349 (E_RNA) where: Base-Base interactions energy: -46.037 where: short stacking energy: -20.536 Base-Backbone interact. energy: -0.581 local terms energy: -60.336614 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: 13.762 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: 478 Temperature: 0.900000 Total energy: -391.184705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.184705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.184705 (E_RNA) where: Base-Base interactions energy: -269.111 where: short stacking energy: -121.003 Base-Backbone interact. energy: -0.294 local terms energy: -121.778968 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -17.386 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: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -385.067800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.067800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.067800 (E_RNA) where: Base-Base interactions energy: -264.780 where: short stacking energy: -115.572 Base-Backbone interact. energy: -0.001 local terms energy: -120.286854 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -34.961 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: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -365.030116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.030116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.030116 (E_RNA) where: Base-Base interactions energy: -250.071 where: short stacking energy: -111.606 Base-Backbone interact. energy: -0.038 local terms energy: -114.920930 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -36.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -361.195298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.195298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.195298 (E_RNA) where: Base-Base interactions energy: -242.203 where: short stacking energy: -103.865 Base-Backbone interact. energy: -0.180 local terms energy: -118.812111 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -345.819406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.819406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.819406 (E_RNA) where: Base-Base interactions energy: -238.608 where: short stacking energy: -103.156 Base-Backbone interact. energy: -0.090 local terms energy: -107.122090 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -339.289924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.289924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.289924 (E_RNA) where: Base-Base interactions energy: -225.761 where: short stacking energy: -95.868 Base-Backbone interact. energy: -0.295 local terms energy: -113.233671 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -247.150484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.150484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.150484 (E_RNA) where: Base-Base interactions energy: -158.371 where: short stacking energy: -65.448 Base-Backbone interact. energy: -1.742 local terms energy: -87.037829 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -15.922 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: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -239.099600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.099600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.099600 (E_RNA) where: Base-Base interactions energy: -145.097 where: short stacking energy: -76.289 Base-Backbone interact. energy: 1.700 local terms energy: -95.702343 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -14.203 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: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -100.183492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.183492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.183492 (E_RNA) where: Base-Base interactions energy: -32.438 where: short stacking energy: -28.514 Base-Backbone interact. energy: 0.321 local terms energy: -68.066279 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: 1.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -102.134967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.134967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.134967 (E_RNA) where: Base-Base interactions energy: -32.584 where: short stacking energy: -32.145 Base-Backbone interact. energy: -1.334 local terms energy: -68.217476 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: 3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -395.734001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.734001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.734001 (E_RNA) where: Base-Base interactions energy: -270.419 where: short stacking energy: -116.174 Base-Backbone interact. energy: -0.174 local terms energy: -125.141108 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -20.336 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: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -385.102499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.102499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.102499 (E_RNA) where: Base-Base interactions energy: -265.212 where: short stacking energy: -114.105 Base-Backbone interact. energy: -0.341 local terms energy: -119.550097 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -380.607355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.607355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.607355 (E_RNA) where: Base-Base interactions energy: -257.121 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.107 local terms energy: -123.379780 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -366.002832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.002832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.002832 (E_RNA) where: Base-Base interactions energy: -252.590 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.042 local terms energy: -113.370652 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -375.318266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.318266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.318266 (E_RNA) where: Base-Base interactions energy: -253.516 where: short stacking energy: -114.974 Base-Backbone interact. energy: -0.001 local terms energy: -121.801001 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -16.369 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -336.163255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.163255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.163255 (E_RNA) where: Base-Base interactions energy: -230.017 where: short stacking energy: -100.787 Base-Backbone interact. energy: 0.945 local terms energy: -107.091206 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -30.252 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: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -265.460086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.460086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.460086 (E_RNA) where: Base-Base interactions energy: -173.625 where: short stacking energy: -79.028 Base-Backbone interact. energy: -0.164 local terms energy: -91.670920 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -22.151 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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -218.119079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.119079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.119079 (E_RNA) where: Base-Base interactions energy: -126.524 where: short stacking energy: -59.872 Base-Backbone interact. energy: -0.541 local terms energy: -91.053451 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -102.987272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.987272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.987272 (E_RNA) where: Base-Base interactions energy: -36.986 where: short stacking energy: -26.309 Base-Backbone interact. energy: -0.053 local terms energy: -65.948347 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: 0.193 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: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -105.127333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.127333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.127333 (E_RNA) where: Base-Base interactions energy: -36.410 where: short stacking energy: -36.610 Base-Backbone interact. energy: -1.122 local terms energy: -67.594398 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -2.988 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: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -400.297719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.297719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.297719 (E_RNA) where: Base-Base interactions energy: -267.236 where: short stacking energy: -126.186 Base-Backbone interact. energy: -0.379 local terms energy: -132.682881 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -39.590 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: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -384.068347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.068347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.068347 (E_RNA) where: Base-Base interactions energy: -264.059 where: short stacking energy: -111.384 Base-Backbone interact. energy: -0.032 local terms energy: -119.976589 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -373.558944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.558944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.558944 (E_RNA) where: Base-Base interactions energy: -249.883 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.122 local terms energy: -123.553720 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -370.636910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.636910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.636910 (E_RNA) where: Base-Base interactions energy: -254.198 where: short stacking energy: -115.909 Base-Backbone interact. energy: 0.114 local terms energy: -116.552565 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -367.162120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.162120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.162120 (E_RNA) where: Base-Base interactions energy: -255.850 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.001 local terms energy: -111.311382 where: bonds (distance) C4'-P energy: -12.676 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -315.437293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.437293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.437293 (E_RNA) where: Base-Base interactions energy: -209.195 where: short stacking energy: -81.707 Base-Backbone interact. energy: -0.073 local terms energy: -106.169340 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -25.230 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: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -286.923982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.923982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.923982 (E_RNA) where: Base-Base interactions energy: -187.735 where: short stacking energy: -82.497 Base-Backbone interact. energy: -0.694 local terms energy: -98.494179 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -228.246224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.246224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.246224 (E_RNA) where: Base-Base interactions energy: -144.752 where: short stacking energy: -65.716 Base-Backbone interact. energy: -0.715 local terms energy: -82.779332 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -15.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -133.995345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.995345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.995345 (E_RNA) where: Base-Base interactions energy: -50.925 where: short stacking energy: -45.265 Base-Backbone interact. energy: -0.177 local terms energy: -82.894130 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -10.208 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: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -118.906334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.906334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.906334 (E_RNA) where: Base-Base interactions energy: -42.927 where: short stacking energy: -36.027 Base-Backbone interact. energy: -0.174 local terms energy: -75.804991 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -4.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -393.016939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.016939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.016939 (E_RNA) where: Base-Base interactions energy: -266.523 where: short stacking energy: -122.875 Base-Backbone interact. energy: -0.002 local terms energy: -126.491413 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -392.352083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.352083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.352083 (E_RNA) where: Base-Base interactions energy: -273.004 where: short stacking energy: -118.235 Base-Backbone interact. energy: -0.019 local terms energy: -119.329026 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -381.063659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.063659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.063659 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -114.478 Base-Backbone interact. energy: -0.029 local terms energy: -125.004957 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -18.085 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: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -375.830476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.830476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.830476 (E_RNA) where: Base-Base interactions energy: -256.998 where: short stacking energy: -118.204 Base-Backbone interact. energy: -0.002 local terms energy: -118.830648 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -367.479166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.479166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.479166 (E_RNA) where: Base-Base interactions energy: -248.629 where: short stacking energy: -109.904 Base-Backbone interact. energy: -0.313 local terms energy: -118.537022 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -36.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -328.368145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.368145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.368145 (E_RNA) where: Base-Base interactions energy: -222.068 where: short stacking energy: -91.049 Base-Backbone interact. energy: -0.088 local terms energy: -106.212839 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -260.306687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.306687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.306687 (E_RNA) where: Base-Base interactions energy: -163.608 where: short stacking energy: -73.685 Base-Backbone interact. energy: 1.436 local terms energy: -98.134748 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -226.661967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.661967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.661967 (E_RNA) where: Base-Base interactions energy: -139.964 where: short stacking energy: -67.042 Base-Backbone interact. energy: 1.241 local terms energy: -87.938955 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -116.346050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.346050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.346050 (E_RNA) where: Base-Base interactions energy: -45.669 where: short stacking energy: -38.713 Base-Backbone interact. energy: 1.416 local terms energy: -72.092298 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: 0.541 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: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -122.750561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.750561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.750561 (E_RNA) where: Base-Base interactions energy: -48.668 where: short stacking energy: -44.876 Base-Backbone interact. energy: -0.280 local terms energy: -73.802972 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -10.643 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -385.244654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.244654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.244654 (E_RNA) where: Base-Base interactions energy: -261.168 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.001 local terms energy: -124.075363 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -391.776384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.776384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.776384 (E_RNA) where: Base-Base interactions energy: -265.989 where: short stacking energy: -122.054 Base-Backbone interact. energy: -0.001 local terms energy: -125.786494 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -19.966 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: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -382.567152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.567152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.567152 (E_RNA) where: Base-Base interactions energy: -256.848 where: short stacking energy: -112.385 Base-Backbone interact. energy: -0.494 local terms energy: -125.225201 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -20.548 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: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -379.906910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.906910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.906910 (E_RNA) where: Base-Base interactions energy: -258.806 where: short stacking energy: -112.570 Base-Backbone interact. energy: -0.048 local terms energy: -121.052681 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -18.084 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: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -367.484986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.484986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.484986 (E_RNA) where: Base-Base interactions energy: -243.866 where: short stacking energy: -113.702 Base-Backbone interact. energy: -0.000 local terms energy: -123.618396 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -312.392423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.392423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.392423 (E_RNA) where: Base-Base interactions energy: -208.762 where: short stacking energy: -98.582 Base-Backbone interact. energy: -0.736 local terms energy: -102.894088 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -210.095178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.095178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.095178 (E_RNA) where: Base-Base interactions energy: -125.963 where: short stacking energy: -57.490 Base-Backbone interact. energy: 2.700 local terms energy: -86.832042 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -234.903535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.903535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.903535 (E_RNA) where: Base-Base interactions energy: -148.222 where: short stacking energy: -74.983 Base-Backbone interact. energy: 0.045 local terms energy: -86.725949 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -14.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -109.260580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.260580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.260580 (E_RNA) where: Base-Base interactions energy: -35.418 where: short stacking energy: -33.284 Base-Backbone interact. energy: -0.218 local terms energy: -73.624742 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -107.039880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.039880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.039880 (E_RNA) where: Base-Base interactions energy: -50.313 where: short stacking energy: -42.003 Base-Backbone interact. energy: 0.312 local terms energy: -57.039794 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -7.257 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: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -395.247312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.247312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.247312 (E_RNA) where: Base-Base interactions energy: -277.741 where: short stacking energy: -120.159 Base-Backbone interact. energy: -0.390 local terms energy: -117.115871 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -32.348 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: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -393.405643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.405643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.405643 (E_RNA) where: Base-Base interactions energy: -256.746 where: short stacking energy: -122.482 Base-Backbone interact. energy: -0.056 local terms energy: -136.603166 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -39.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -381.629274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.629274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.629274 (E_RNA) where: Base-Base interactions energy: -252.155 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.351 local terms energy: -129.123354 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -20.993 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -366.286089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.286089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.286089 (E_RNA) where: Base-Base interactions energy: -250.454 where: short stacking energy: -111.464 Base-Backbone interact. energy: 0.054 local terms energy: -115.886735 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -30.324 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: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -373.835682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.835682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.835682 (E_RNA) where: Base-Base interactions energy: -252.931 where: short stacking energy: -114.733 Base-Backbone interact. energy: -0.022 local terms energy: -120.882910 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -305.823777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.823777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.823777 (E_RNA) where: Base-Base interactions energy: -198.656 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.102 local terms energy: -107.066282 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -231.099705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.099705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.099705 (E_RNA) where: Base-Base interactions energy: -138.357 where: short stacking energy: -69.116 Base-Backbone interact. energy: -0.441 local terms energy: -92.302344 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -226.849565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.849565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.849565 (E_RNA) where: Base-Base interactions energy: -146.744 where: short stacking energy: -78.796 Base-Backbone interact. energy: -0.566 local terms energy: -79.539180 where: bonds (distance) C4'-P energy: -9.156 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -20.227 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: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -125.736628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.736628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.736628 (E_RNA) where: Base-Base interactions energy: -46.517 where: short stacking energy: -42.490 Base-Backbone interact. energy: -1.044 local terms energy: -78.175194 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -9.256 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: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -120.008545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.008545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.008545 (E_RNA) where: Base-Base interactions energy: -52.930 where: short stacking energy: -36.063 Base-Backbone interact. energy: -0.299 local terms energy: -66.778917 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -9.848 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: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -396.012961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.012961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.012961 (E_RNA) where: Base-Base interactions energy: -265.970 where: short stacking energy: -114.356 Base-Backbone interact. energy: -0.000 local terms energy: -130.042316 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -18.928 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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -385.072210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.072210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.072210 (E_RNA) where: Base-Base interactions energy: -263.208 where: short stacking energy: -119.346 Base-Backbone interact. energy: -0.005 local terms energy: -121.858828 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -376.304629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.304629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.304629 (E_RNA) where: Base-Base interactions energy: -250.143 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.792 local terms energy: -125.369792 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -371.752627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.752627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.752627 (E_RNA) where: Base-Base interactions energy: -255.174 where: short stacking energy: -104.931 Base-Backbone interact. energy: -0.007 local terms energy: -116.571420 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -32.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -368.909701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.909701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.909701 (E_RNA) where: Base-Base interactions energy: -249.486 where: short stacking energy: -112.091 Base-Backbone interact. energy: -0.589 local terms energy: -118.834759 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -26.231 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -320.681928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.681928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.681928 (E_RNA) where: Base-Base interactions energy: -218.214 where: short stacking energy: -94.206 Base-Backbone interact. energy: 3.915 local terms energy: -106.382533 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -30.514 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: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -248.106650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.106650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.106650 (E_RNA) where: Base-Base interactions energy: -159.232 where: short stacking energy: -67.220 Base-Backbone interact. energy: -0.505 local terms energy: -88.369524 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -182.007514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.007514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.007514 (E_RNA) where: Base-Base interactions energy: -108.420 where: short stacking energy: -55.513 Base-Backbone interact. energy: 0.495 local terms energy: -74.083321 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -10.161 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: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -110.346196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.346196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.346196 (E_RNA) where: Base-Base interactions energy: -36.966 where: short stacking energy: -27.942 Base-Backbone interact. energy: 0.475 local terms energy: -73.855354 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: 3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -115.797782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.797782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.797782 (E_RNA) where: Base-Base interactions energy: -51.469 where: short stacking energy: -38.236 Base-Backbone interact. energy: 0.585 local terms energy: -64.913857 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -396.711777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.711777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.711777 (E_RNA) where: Base-Base interactions energy: -262.919 where: short stacking energy: -117.359 Base-Backbone interact. energy: -0.058 local terms energy: -133.734626 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -392.724840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.724840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.724840 (E_RNA) where: Base-Base interactions energy: -267.789 where: short stacking energy: -120.489 Base-Backbone interact. energy: -0.006 local terms energy: -124.930089 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.701 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -368.752835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.752835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.752835 (E_RNA) where: Base-Base interactions energy: -257.824 where: short stacking energy: -111.666 Base-Backbone interact. energy: 0.533 local terms energy: -111.461804 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -11.531 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: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -362.372510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.372510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.372510 (E_RNA) where: Base-Base interactions energy: -248.807 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.664 local terms energy: -112.902340 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -14.719 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: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -350.143492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.143492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.143492 (E_RNA) where: Base-Base interactions energy: -246.567 where: short stacking energy: -106.103 Base-Backbone interact. energy: -0.104 local terms energy: -103.472719 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -262.640113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.640113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.640113 (E_RNA) where: Base-Base interactions energy: -171.940 where: short stacking energy: -74.284 Base-Backbone interact. energy: -1.226 local terms energy: -89.474155 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -307.460913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.460913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.460913 (E_RNA) where: Base-Base interactions energy: -207.297 where: short stacking energy: -90.894 Base-Backbone interact. energy: -0.568 local terms energy: -99.595842 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -24.967 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: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -121.756498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.756498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.756498 (E_RNA) where: Base-Base interactions energy: -52.044 where: short stacking energy: -41.390 Base-Backbone interact. energy: -0.440 local terms energy: -69.272017 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -194.353393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.353393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.353393 (E_RNA) where: Base-Base interactions energy: -113.982 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.614 local terms energy: -79.757185 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -114.289830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.289830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.289830 (E_RNA) where: Base-Base interactions energy: -50.026 where: short stacking energy: -33.291 Base-Backbone interact. energy: -0.164 local terms energy: -64.100044 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -387.701734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.701734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.701734 (E_RNA) where: Base-Base interactions energy: -263.299 where: short stacking energy: -118.559 Base-Backbone interact. energy: -0.629 local terms energy: -123.773893 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -391.225400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.225400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.225400 (E_RNA) where: Base-Base interactions energy: -266.543 where: short stacking energy: -122.732 Base-Backbone interact. energy: -0.726 local terms energy: -123.955909 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -37.509 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: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -377.500421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.500421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.500421 (E_RNA) where: Base-Base interactions energy: -253.738 where: short stacking energy: -108.976 Base-Backbone interact. energy: -0.040 local terms energy: -123.723173 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -356.642468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.642468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.642468 (E_RNA) where: Base-Base interactions energy: -241.014 where: short stacking energy: -107.496 Base-Backbone interact. energy: -0.009 local terms energy: -115.619343 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -359.105763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.105763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.105763 (E_RNA) where: Base-Base interactions energy: -243.039 where: short stacking energy: -102.234 Base-Backbone interact. energy: 0.519 local terms energy: -116.585456 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -278.165433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.165433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.165433 (E_RNA) where: Base-Base interactions energy: -184.861 where: short stacking energy: -88.922 Base-Backbone interact. energy: -0.445 local terms energy: -92.860072 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -312.418318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.418318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.418318 (E_RNA) where: Base-Base interactions energy: -215.416 where: short stacking energy: -87.464 Base-Backbone interact. energy: -0.078 local terms energy: -96.924151 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -119.697629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.697629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.697629 (E_RNA) where: Base-Base interactions energy: -51.470 where: short stacking energy: -32.611 Base-Backbone interact. energy: -1.007 local terms energy: -67.220025 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -229.001151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.001151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.001151 (E_RNA) where: Base-Base interactions energy: -139.552 where: short stacking energy: -72.555 Base-Backbone interact. energy: -0.262 local terms energy: -89.187489 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -20.422 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: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -115.758131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.758131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.758131 (E_RNA) where: Base-Base interactions energy: -63.079 where: short stacking energy: -39.419 Base-Backbone interact. energy: 0.386 local terms energy: -53.064876 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: 1.603 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: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -395.887509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.887509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.887509 (E_RNA) where: Base-Base interactions energy: -264.645 where: short stacking energy: -122.365 Base-Backbone interact. energy: -0.632 local terms energy: -130.610862 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -20.618 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -390.516963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.516963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.516963 (E_RNA) where: Base-Base interactions energy: -259.731 where: short stacking energy: -121.015 Base-Backbone interact. energy: -0.230 local terms energy: -130.555751 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -382.964277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.964277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.964277 (E_RNA) where: Base-Base interactions energy: -261.832 where: short stacking energy: -117.645 Base-Backbone interact. energy: 0.989 local terms energy: -122.121791 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -350.820305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.820305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.820305 (E_RNA) where: Base-Base interactions energy: -226.763 where: short stacking energy: -96.761 Base-Backbone interact. energy: 0.668 local terms energy: -124.725295 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -17.951 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: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -337.531209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.531209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.531209 (E_RNA) where: Base-Base interactions energy: -230.874 where: short stacking energy: -102.558 Base-Backbone interact. energy: -0.344 local terms energy: -106.313101 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -309.839070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.839070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.839070 (E_RNA) where: Base-Base interactions energy: -205.039 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.460 local terms energy: -104.340100 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -280.241248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.241248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.241248 (E_RNA) where: Base-Base interactions energy: -191.638 where: short stacking energy: -80.886 Base-Backbone interact. energy: 0.424 local terms energy: -89.027975 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -247.797144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.797144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.797144 (E_RNA) where: Base-Base interactions energy: -167.958 where: short stacking energy: -75.640 Base-Backbone interact. energy: -0.944 local terms energy: -78.894897 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -16.311 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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -144.959456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.959456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.959456 (E_RNA) where: Base-Base interactions energy: -70.266 where: short stacking energy: -42.345 Base-Backbone interact. energy: -0.254 local terms energy: -74.439329 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -5.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -105.170414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.170414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.170414 (E_RNA) where: Base-Base interactions energy: -36.447 where: short stacking energy: -34.294 Base-Backbone interact. energy: -0.207 local terms energy: -68.516016 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -386.654709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.654709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.654709 (E_RNA) where: Base-Base interactions energy: -259.347 where: short stacking energy: -110.762 Base-Backbone interact. energy: -0.602 local terms energy: -126.705392 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -382.791148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.791148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.791148 (E_RNA) where: Base-Base interactions energy: -258.543 where: short stacking energy: -113.072 Base-Backbone interact. energy: -0.003 local terms energy: -124.245266 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -376.348560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.348560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.348560 (E_RNA) where: Base-Base interactions energy: -262.245 where: short stacking energy: -108.998 Base-Backbone interact. energy: -0.121 local terms energy: -113.982480 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -353.458913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.458913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.458913 (E_RNA) where: Base-Base interactions energy: -236.316 where: short stacking energy: -98.124 Base-Backbone interact. energy: -1.038 local terms energy: -116.104936 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -354.025672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.025672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.025672 (E_RNA) where: Base-Base interactions energy: -240.804 where: short stacking energy: -111.851 Base-Backbone interact. energy: -0.103 local terms energy: -113.119103 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -32.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -315.612330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.612330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.612330 (E_RNA) where: Base-Base interactions energy: -207.527 where: short stacking energy: -76.629 Base-Backbone interact. energy: -0.438 local terms energy: -107.646590 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -276.744507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.744507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.744507 (E_RNA) where: Base-Base interactions energy: -192.952 where: short stacking energy: -77.808 Base-Backbone interact. energy: -0.945 local terms energy: -82.848264 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -289.675058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.675058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.675058 (E_RNA) where: Base-Base interactions energy: -194.328 where: short stacking energy: -82.764 Base-Backbone interact. energy: -0.655 local terms energy: -94.692792 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -22.900 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -127.909135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.909135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.909135 (E_RNA) where: Base-Base interactions energy: -50.900 where: short stacking energy: -45.049 Base-Backbone interact. energy: -0.457 local terms energy: -76.551741 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -9.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -110.401799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.401799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.401799 (E_RNA) where: Base-Base interactions energy: -41.040 where: short stacking energy: -34.949 Base-Backbone interact. energy: -0.101 local terms energy: -69.261479 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -391.462855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.462855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.462855 (E_RNA) where: Base-Base interactions energy: -263.332 where: short stacking energy: -120.419 Base-Backbone interact. energy: -1.154 local terms energy: -126.975985 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.887 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: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -384.056891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.056891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.056891 (E_RNA) where: Base-Base interactions energy: -261.105 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.075 local terms energy: -122.877081 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -370.099966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.099966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.099966 (E_RNA) where: Base-Base interactions energy: -257.542 where: short stacking energy: -114.910 Base-Backbone interact. energy: -0.206 local terms energy: -112.351778 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -376.746668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.746668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.746668 (E_RNA) where: Base-Base interactions energy: -254.526 where: short stacking energy: -121.174 Base-Backbone interact. energy: -0.787 local terms energy: -121.434080 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.881 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: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -354.895212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.895212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.895212 (E_RNA) where: Base-Base interactions energy: -237.915 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.039 local terms energy: -116.942076 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -33.011 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: 489 Temperature: 1.150000 Total energy: -320.257373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.257373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.257373 (E_RNA) where: Base-Base interactions energy: -214.987 where: short stacking energy: -87.067 Base-Backbone interact. energy: -0.443 local terms energy: -104.827373 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -279.080076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.080076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.080076 (E_RNA) where: Base-Base interactions energy: -184.154 where: short stacking energy: -80.300 Base-Backbone interact. energy: 0.347 local terms energy: -95.272884 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -17.532 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: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -268.877398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.877398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.877398 (E_RNA) where: Base-Base interactions energy: -175.230 where: short stacking energy: -69.400 Base-Backbone interact. energy: 0.246 local terms energy: -93.893254 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -124.780553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.780553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.780553 (E_RNA) where: Base-Base interactions energy: -53.008 where: short stacking energy: -47.937 Base-Backbone interact. energy: -1.066 local terms energy: -70.706326 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -6.606 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: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -102.262570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.262570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.262570 (E_RNA) where: Base-Base interactions energy: -39.722 where: short stacking energy: -34.277 Base-Backbone interact. energy: -0.143 local terms energy: -62.397576 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: 1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -394.829266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.829266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.829266 (E_RNA) where: Base-Base interactions energy: -269.047 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.004 local terms energy: -125.777942 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -16.266 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -390.883395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.883395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.883395 (E_RNA) where: Base-Base interactions energy: -269.040 where: short stacking energy: -122.892 Base-Backbone interact. energy: -0.486 local terms energy: -121.357043 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -14.193 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: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -381.584248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.584248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.584248 (E_RNA) where: Base-Base interactions energy: -265.766 where: short stacking energy: -118.521 Base-Backbone interact. energy: -0.012 local terms energy: -115.806423 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -369.277327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.277327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.277327 (E_RNA) where: Base-Base interactions energy: -259.846 where: short stacking energy: -106.740 Base-Backbone interact. energy: -0.207 local terms energy: -109.223581 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -33.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -327.505316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.505316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.505316 (E_RNA) where: Base-Base interactions energy: -223.728 where: short stacking energy: -92.667 Base-Backbone interact. energy: -0.208 local terms energy: -103.569101 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -348.966735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.966735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.966735 (E_RNA) where: Base-Base interactions energy: -238.940 where: short stacking energy: -100.999 Base-Backbone interact. energy: -0.002 local terms energy: -110.024264 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -10.598 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: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -293.617669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.617669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.617669 (E_RNA) where: Base-Base interactions energy: -196.849 where: short stacking energy: -83.234 Base-Backbone interact. energy: -0.638 local terms energy: -96.131050 where: bonds (distance) C4'-P energy: -16.928 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -249.505800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.505800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.505800 (E_RNA) where: Base-Base interactions energy: -165.908 where: short stacking energy: -59.996 Base-Backbone interact. energy: -0.339 local terms energy: -83.258886 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -103.289482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.289482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.289482 (E_RNA) where: Base-Base interactions energy: -32.723 where: short stacking energy: -28.808 Base-Backbone interact. energy: 0.770 local terms energy: -71.336974 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -11.100 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: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -110.513823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.513823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.513823 (E_RNA) where: Base-Base interactions energy: -30.055 where: short stacking energy: -24.533 Base-Backbone interact. energy: -0.219 local terms energy: -80.240023 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -6.740 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: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -381.611839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.611839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.611839 (E_RNA) where: Base-Base interactions energy: -264.378 where: short stacking energy: -110.213 Base-Backbone interact. energy: -0.175 local terms energy: -117.058843 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -386.985142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.985142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.985142 (E_RNA) where: Base-Base interactions energy: -271.490 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.003 local terms energy: -115.492331 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -37.509 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -366.547236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.547236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.547236 (E_RNA) where: Base-Base interactions energy: -242.996 where: short stacking energy: -107.627 Base-Backbone interact. energy: -0.724 local terms energy: -122.827114 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -34.450 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: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -330.640008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.640008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.640008 (E_RNA) where: Base-Base interactions energy: -228.616 where: short stacking energy: -87.226 Base-Backbone interact. energy: -0.464 local terms energy: -101.560077 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -353.759901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.759901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.759901 (E_RNA) where: Base-Base interactions energy: -240.972 where: short stacking energy: -101.729 Base-Backbone interact. energy: -0.027 local terms energy: -112.760651 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -360.067205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.067205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.067205 (E_RNA) where: Base-Base interactions energy: -239.778 where: short stacking energy: -111.208 Base-Backbone interact. energy: -0.441 local terms energy: -119.847946 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -273.479462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.479462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.479462 (E_RNA) where: Base-Base interactions energy: -191.375 where: short stacking energy: -81.481 Base-Backbone interact. energy: -0.994 local terms energy: -81.110848 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -247.748398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.748398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.748398 (E_RNA) where: Base-Base interactions energy: -163.685 where: short stacking energy: -73.842 Base-Backbone interact. energy: -0.397 local terms energy: -83.666318 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -119.523730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.523730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.523730 (E_RNA) where: Base-Base interactions energy: -46.284 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.277 local terms energy: -72.963242 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -116.144354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.144354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.144354 (E_RNA) where: Base-Base interactions energy: -39.987 where: short stacking energy: -34.341 Base-Backbone interact. energy: -0.720 local terms energy: -75.436811 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -14.982 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: 492 Temperature: 0.900000 Total energy: -400.557909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.557909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.557909 (E_RNA) where: Base-Base interactions energy: -272.129 where: short stacking energy: -126.895 Base-Backbone interact. energy: -0.039 local terms energy: -128.390128 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -37.629 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: 492 Temperature: 0.950000 Total energy: -392.076752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.076752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.076752 (E_RNA) where: Base-Base interactions energy: -264.627 where: short stacking energy: -123.174 Base-Backbone interact. energy: 1.919 local terms energy: -129.368786 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -34.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -378.158531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.158531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.158531 (E_RNA) where: Base-Base interactions energy: -256.057 where: short stacking energy: -114.925 Base-Backbone interact. energy: -0.118 local terms energy: -121.983517 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -339.051302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.051302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.051302 (E_RNA) where: Base-Base interactions energy: -226.178 where: short stacking energy: -93.265 Base-Backbone interact. energy: -0.583 local terms energy: -112.289911 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -27.362 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: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -365.168323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.168323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.168323 (E_RNA) where: Base-Base interactions energy: -247.637 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.001 local terms energy: -117.530520 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -355.950998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.950998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.950998 (E_RNA) where: Base-Base interactions energy: -245.760 where: short stacking energy: -110.470 Base-Backbone interact. energy: -0.090 local terms energy: -110.100984 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -33.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -262.022490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.022490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.022490 (E_RNA) where: Base-Base interactions energy: -168.380 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.200 local terms energy: -93.443016 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -276.261476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.261476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.261476 (E_RNA) where: Base-Base interactions energy: -193.133 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.308 local terms energy: -82.820385 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -9.280 tors. eta vs tors. theta energy: -16.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -117.291786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.291786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.291786 (E_RNA) where: Base-Base interactions energy: -50.915 where: short stacking energy: -29.602 Base-Backbone interact. energy: -0.235 local terms energy: -66.141805 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -106.834244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.834244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.834244 (E_RNA) where: Base-Base interactions energy: -35.176 where: short stacking energy: -36.928 Base-Backbone interact. energy: 0.675 local terms energy: -72.333497 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: 1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -392.023597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.023597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.023597 (E_RNA) where: Base-Base interactions energy: -263.020 where: short stacking energy: -120.181 Base-Backbone interact. energy: -0.254 local terms energy: -128.748828 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -39.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -386.193451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.193451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.193451 (E_RNA) where: Base-Base interactions energy: -260.510 where: short stacking energy: -116.223 Base-Backbone interact. energy: -0.003 local terms energy: -125.680857 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -39.473 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: 3 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -376.864643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.864643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.864643 (E_RNA) where: Base-Base interactions energy: -255.412 where: short stacking energy: -114.164 Base-Backbone interact. energy: -0.316 local terms energy: -121.136796 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -33.806 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: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -372.579988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.579988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.579988 (E_RNA) where: Base-Base interactions energy: -250.930 where: short stacking energy: -113.648 Base-Backbone interact. energy: -0.646 local terms energy: -121.003454 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -345.882851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.882851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.882851 (E_RNA) where: Base-Base interactions energy: -234.547 where: short stacking energy: -101.672 Base-Backbone interact. energy: -0.813 local terms energy: -110.523291 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -311.103895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.103895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.103895 (E_RNA) where: Base-Base interactions energy: -215.179 where: short stacking energy: -94.261 Base-Backbone interact. energy: -0.298 local terms energy: -95.626830 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -21.107 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: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -262.889213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.889213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.889213 (E_RNA) where: Base-Base interactions energy: -163.958 where: short stacking energy: -73.555 Base-Backbone interact. energy: -0.248 local terms energy: -98.683254 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -245.133392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.133392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.133392 (E_RNA) where: Base-Base interactions energy: -160.843 where: short stacking energy: -61.819 Base-Backbone interact. energy: -0.245 local terms energy: -84.045282 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -8.283 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: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -114.334851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.334851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.334851 (E_RNA) where: Base-Base interactions energy: -36.046 where: short stacking energy: -35.532 Base-Backbone interact. energy: 0.161 local terms energy: -78.449581 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -110.177546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.177546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.177546 (E_RNA) where: Base-Base interactions energy: -46.471 where: short stacking energy: -33.011 Base-Backbone interact. energy: -0.287 local terms energy: -63.419270 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -3.233 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: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -396.914980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.914980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.914980 (E_RNA) where: Base-Base interactions energy: -269.226 where: short stacking energy: -127.292 Base-Backbone interact. energy: -0.856 local terms energy: -126.832413 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -401.027947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.027947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.027947 (E_RNA) where: Base-Base interactions energy: -272.893 where: short stacking energy: -123.620 Base-Backbone interact. energy: -0.001 local terms energy: -128.133822 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -374.530438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.530438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.530438 (E_RNA) where: Base-Base interactions energy: -252.856 where: short stacking energy: -115.457 Base-Backbone interact. energy: -0.002 local terms energy: -121.671857 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -371.053573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.053573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.053573 (E_RNA) where: Base-Base interactions energy: -255.548 where: short stacking energy: -117.977 Base-Backbone interact. energy: -0.285 local terms energy: -115.220954 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -17.020 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: 5 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -334.967248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.967248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.967248 (E_RNA) where: Base-Base interactions energy: -228.995 where: short stacking energy: -88.770 Base-Backbone interact. energy: -0.093 local terms energy: -105.879940 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -24.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -317.414476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.414476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.414476 (E_RNA) where: Base-Base interactions energy: -203.378 where: short stacking energy: -98.929 Base-Backbone interact. energy: 0.038 local terms energy: -114.073916 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -282.686427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.686427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.686427 (E_RNA) where: Base-Base interactions energy: -183.393 where: short stacking energy: -80.289 Base-Backbone interact. energy: 0.483 local terms energy: -99.776112 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -27.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -277.622521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.622521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.622521 (E_RNA) where: Base-Base interactions energy: -186.737 where: short stacking energy: -73.365 Base-Backbone interact. energy: -0.985 local terms energy: -89.900657 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -113.545172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.545172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.545172 (E_RNA) where: Base-Base interactions energy: -41.296 where: short stacking energy: -39.781 Base-Backbone interact. energy: -0.335 local terms energy: -71.914254 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -101.378902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.378902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.378902 (E_RNA) where: Base-Base interactions energy: -34.870 where: short stacking energy: -28.113 Base-Backbone interact. energy: -1.840 local terms energy: -64.669120 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -395.408886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.408886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.408886 (E_RNA) where: Base-Base interactions energy: -265.721 where: short stacking energy: -115.130 Base-Backbone interact. energy: -2.243 local terms energy: -127.444620 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -381.003781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.003781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.003781 (E_RNA) where: Base-Base interactions energy: -265.631 where: short stacking energy: -122.454 Base-Backbone interact. energy: -0.539 local terms energy: -114.833587 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -374.569718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.569718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.569718 (E_RNA) where: Base-Base interactions energy: -253.865 where: short stacking energy: -107.334 Base-Backbone interact. energy: -0.189 local terms energy: -120.516511 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -373.377472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.377472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.377472 (E_RNA) where: Base-Base interactions energy: -251.199 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.002 local terms energy: -122.177336 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -324.759311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.759311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.759311 (E_RNA) where: Base-Base interactions energy: -213.426 where: short stacking energy: -100.573 Base-Backbone interact. energy: 0.430 local terms energy: -111.763307 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -28.966 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: 9 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -308.116172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.116172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.116172 (E_RNA) where: Base-Base interactions energy: -201.900 where: short stacking energy: -91.702 Base-Backbone interact. energy: -0.119 local terms energy: -106.096960 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -273.646590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.646590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.646590 (E_RNA) where: Base-Base interactions energy: -177.802 where: short stacking energy: -75.485 Base-Backbone interact. energy: 1.247 local terms energy: -97.091407 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -14.605 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: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -264.633547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.633547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.633547 (E_RNA) where: Base-Base interactions energy: -179.380 where: short stacking energy: -71.803 Base-Backbone interact. energy: -0.532 local terms energy: -84.721543 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -13.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -133.410516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.410516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.410516 (E_RNA) where: Base-Base interactions energy: -60.250 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.371 local terms energy: -72.789685 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -1.404 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: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -108.249673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.249673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.249673 (E_RNA) where: Base-Base interactions energy: -49.594 where: short stacking energy: -49.070 Base-Backbone interact. energy: 1.467 local terms energy: -60.122308 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -386.157170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.157170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.157170 (E_RNA) where: Base-Base interactions energy: -263.578 where: short stacking energy: -112.255 Base-Backbone interact. energy: -0.080 local terms energy: -122.499625 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -35.897 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: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -389.955649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.955649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.955649 (E_RNA) where: Base-Base interactions energy: -262.451 where: short stacking energy: -117.362 Base-Backbone interact. energy: -0.461 local terms energy: -127.043608 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -383.803374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.803374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.803374 (E_RNA) where: Base-Base interactions energy: -255.821 where: short stacking energy: -121.602 Base-Backbone interact. energy: -0.061 local terms energy: -127.921824 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -39.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -377.905226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.905226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.905226 (E_RNA) where: Base-Base interactions energy: -251.779 where: short stacking energy: -109.215 Base-Backbone interact. energy: -0.445 local terms energy: -125.681294 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -338.372614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.372614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.372614 (E_RNA) where: Base-Base interactions energy: -229.194 where: short stacking energy: -85.687 Base-Backbone interact. energy: 0.388 local terms energy: -109.567079 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -347.579394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.579394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.579394 (E_RNA) where: Base-Base interactions energy: -235.369 where: short stacking energy: -111.589 Base-Backbone interact. energy: -0.008 local terms energy: -112.202281 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -16.459 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: 7, replica: 4 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -262.985389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.985389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.985389 (E_RNA) where: Base-Base interactions energy: -176.137 where: short stacking energy: -76.294 Base-Backbone interact. energy: -0.084 local terms energy: -86.764644 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -248.748119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.748119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.748119 (E_RNA) where: Base-Base interactions energy: -164.620 where: short stacking energy: -67.748 Base-Backbone interact. energy: -0.400 local terms energy: -83.728220 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -15.073 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: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -131.226826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.226826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.226826 (E_RNA) where: Base-Base interactions energy: -56.269 where: short stacking energy: -43.333 Base-Backbone interact. energy: -0.284 local terms energy: -74.673749 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -105.956924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.956924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.956924 (E_RNA) where: Base-Base interactions energy: -41.600 where: short stacking energy: -27.211 Base-Backbone interact. energy: -0.461 local terms energy: -63.895943 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: 3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -397.093161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.093161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.093161 (E_RNA) where: Base-Base interactions energy: -268.294 where: short stacking energy: -119.062 Base-Backbone interact. energy: -0.019 local terms energy: -128.780008 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -38.173 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: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -392.360051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.360051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.360051 (E_RNA) where: Base-Base interactions energy: -267.646 where: short stacking energy: -127.015 Base-Backbone interact. energy: -0.765 local terms energy: -123.949457 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -15.632 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: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -376.301491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.301491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.301491 (E_RNA) where: Base-Base interactions energy: -254.788 where: short stacking energy: -115.358 Base-Backbone interact. energy: -0.005 local terms energy: -121.508214 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -320.132012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.132012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.132012 (E_RNA) where: Base-Base interactions energy: -220.521 where: short stacking energy: -93.177 Base-Backbone interact. energy: -0.020 local terms energy: -99.591545 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -360.805599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.805599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.805599 (E_RNA) where: Base-Base interactions energy: -238.923 where: short stacking energy: -103.618 Base-Backbone interact. energy: 0.941 local terms energy: -122.823162 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -31.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -362.464427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.464427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.464427 (E_RNA) where: Base-Base interactions energy: -239.967 where: short stacking energy: -110.031 Base-Backbone interact. energy: -0.803 local terms energy: -121.693496 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -244.471422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.471422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.471422 (E_RNA) where: Base-Base interactions energy: -165.725 where: short stacking energy: -66.108 Base-Backbone interact. energy: -0.586 local terms energy: -78.160513 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -16.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -220.445525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.445525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.445525 (E_RNA) where: Base-Base interactions energy: -138.398 where: short stacking energy: -80.008 Base-Backbone interact. energy: -0.037 local terms energy: -82.010798 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -10.957 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -108.540986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.540986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.540986 (E_RNA) where: Base-Base interactions energy: -44.184 where: short stacking energy: -36.860 Base-Backbone interact. energy: -0.480 local terms energy: -63.877333 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: 0.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -95.188477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.188477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.188477 (E_RNA) where: Base-Base interactions energy: -35.742 where: short stacking energy: -30.436 Base-Backbone interact. energy: -1.065 local terms energy: -58.381855 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: 3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -398.685232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.685232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.685232 (E_RNA) where: Base-Base interactions energy: -269.792 where: short stacking energy: -124.381 Base-Backbone interact. energy: -0.001 local terms energy: -128.891874 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -391.284645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.284645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.284645 (E_RNA) where: Base-Base interactions energy: -265.827 where: short stacking energy: -119.734 Base-Backbone interact. energy: 0.269 local terms energy: -125.726295 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -376.338042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.338042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.338042 (E_RNA) where: Base-Base interactions energy: -262.175 where: short stacking energy: -128.241 Base-Backbone interact. energy: -0.292 local terms energy: -113.870391 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -326.554138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.554138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.554138 (E_RNA) where: Base-Base interactions energy: -224.044 where: short stacking energy: -97.616 Base-Backbone interact. energy: -0.235 local terms energy: -102.275307 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -360.108380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.108380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.108380 (E_RNA) where: Base-Base interactions energy: -245.013 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.427 local terms energy: -114.668479 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -36.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -354.826638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.826638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.826638 (E_RNA) where: Base-Base interactions energy: -237.953 where: short stacking energy: -111.952 Base-Backbone interact. energy: -0.404 local terms energy: -116.469069 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -254.203417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.203417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.203417 (E_RNA) where: Base-Base interactions energy: -158.688 where: short stacking energy: -79.635 Base-Backbone interact. energy: -0.413 local terms energy: -95.102869 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -288.678613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.678613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.678613 (E_RNA) where: Base-Base interactions energy: -191.095 where: short stacking energy: -71.498 Base-Backbone interact. energy: 0.336 local terms energy: -97.919801 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -23.557 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: 498 Temperature: 1.300000 Total energy: -139.586342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.586342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.586342 (E_RNA) where: Base-Base interactions energy: -60.237 where: short stacking energy: -34.668 Base-Backbone interact. energy: 0.515 local terms energy: -79.865016 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -10.624 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: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -103.553954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.553954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.553954 (E_RNA) where: Base-Base interactions energy: -24.619 where: short stacking energy: -24.619 Base-Backbone interact. energy: -0.364 local terms energy: -78.571059 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -8.949 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: 1, replica: 2 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -398.345604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.345604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.345604 (E_RNA) where: Base-Base interactions energy: -273.083 where: short stacking energy: -122.642 Base-Backbone interact. energy: -0.853 local terms energy: -124.409969 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -380.060911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.060911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.060911 (E_RNA) where: Base-Base interactions energy: -257.654 where: short stacking energy: -112.316 Base-Backbone interact. energy: -0.310 local terms energy: -122.096770 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -385.763039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.763039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.763039 (E_RNA) where: Base-Base interactions energy: -257.278 where: short stacking energy: -113.058 Base-Backbone interact. energy: -0.228 local terms energy: -128.256943 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -35.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -371.856200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.856200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.856200 (E_RNA) where: Base-Base interactions energy: -250.984 where: short stacking energy: -108.855 Base-Backbone interact. energy: -0.850 local terms energy: -120.021215 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -309.805992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.805992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.805992 (E_RNA) where: Base-Base interactions energy: -208.572 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.756 local terms energy: -100.477335 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -27.219 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: 499 Temperature: 1.150000 Total energy: -353.835584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.835584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.835584 (E_RNA) where: Base-Base interactions energy: -237.723 where: short stacking energy: -102.998 Base-Backbone interact. energy: -0.011 local terms energy: -116.101516 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -282.666800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.666800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.666800 (E_RNA) where: Base-Base interactions energy: -188.800 where: short stacking energy: -74.478 Base-Backbone interact. energy: 0.638 local terms energy: -94.504419 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -275.417979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.417979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.417979 (E_RNA) where: Base-Base interactions energy: -175.759 where: short stacking energy: -76.036 Base-Backbone interact. energy: -0.136 local terms energy: -99.522962 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -21.098 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: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -170.430901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.430901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.430901 (E_RNA) where: Base-Base interactions energy: -102.473 where: short stacking energy: -46.477 Base-Backbone interact. energy: -0.925 local terms energy: -67.032482 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -13.017 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -109.290107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.290107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.290107 (E_RNA) where: Base-Base interactions energy: -40.128 where: short stacking energy: -30.365 Base-Backbone interact. energy: 1.029 local terms energy: -70.191719 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -8.746 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: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -385.952548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.952548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.952548 (E_RNA) where: Base-Base interactions energy: -261.189 where: short stacking energy: -112.829 Base-Backbone interact. energy: -0.632 local terms energy: -124.131720 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -18.366 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: 500 Temperature: 0.950000 Total energy: -376.501621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.501621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.501621 (E_RNA) where: Base-Base interactions energy: -260.218 where: short stacking energy: -116.784 Base-Backbone interact. energy: -0.141 local terms energy: -116.143223 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -33.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -378.869504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.869504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.869504 (E_RNA) where: Base-Base interactions energy: -256.921 where: short stacking energy: -115.170 Base-Backbone interact. energy: -0.008 local terms energy: -121.940393 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -34.725 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: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -361.872962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.872962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.872962 (E_RNA) where: Base-Base interactions energy: -242.747 where: short stacking energy: -101.433 Base-Backbone interact. energy: -0.131 local terms energy: -118.994984 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -361.462189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.462189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.462189 (E_RNA) where: Base-Base interactions energy: -254.318 where: short stacking energy: -115.838 Base-Backbone interact. energy: 4.550 local terms energy: -111.693600 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -33.884 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: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -327.937101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.937101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.937101 (E_RNA) where: Base-Base interactions energy: -230.460 where: short stacking energy: -88.191 Base-Backbone interact. energy: -0.086 local terms energy: -97.390389 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -273.652824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.652824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.652824 (E_RNA) where: Base-Base interactions energy: -188.779 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.087 local terms energy: -84.787177 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -16.253 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -20.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -279.174100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.174100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.174100 (E_RNA) where: Base-Base interactions energy: -183.035 where: short stacking energy: -69.418 Base-Backbone interact. energy: 0.043 local terms energy: -96.182223 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -16.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -154.858896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.858896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.858896 (E_RNA) where: Base-Base interactions energy: -82.743 where: short stacking energy: -49.576 Base-Backbone interact. energy: -0.163 local terms energy: -71.952050 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -118.489035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.489035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.489035 (E_RNA) where: Base-Base interactions energy: -37.459 where: short stacking energy: -29.202 Base-Backbone interact. energy: -0.237 local terms energy: -80.793358 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -3.445 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) out arg RESULTS//1/rna-71f52ee4_01 DONE DONE